1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C217H237N51O21S7 — CID 159163335

IUPAC1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cn3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCC(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-n4ncccc4=O)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCC(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIInChI=1S/C38H42N8O3S.C37H41N9O4.C36H38N8O4S2.C36H38N8O3S.C35H39N9O4S.C35H39N9O3S2/c1-24(2)49-33-20-29(12-16-39-33)35-31-21-30(9-10-32(31)42-43-35)41-37(48)38(50-4)15-11-25(22-38)19-34(47)46-17-13-27(14-18-46)26-5-7-28(8-6-26)36-40-23-45(3)44-36;1-24(2)50-33-10-7-27(19-39-33)35-29-17-25(5-8-31(29)41-42-35)18-32(47)37(49-4)13-16-45(22-37)21-34(48)46-14-11-26(12-15-46)30-9-6-28(20-38-30)36-40-23-44(3)43-36;1-23(2)48-30-10-6-25(20-37-30)34-27-19-26(7-8-28(27)40-41-34)39-35(47)36(49-3)14-18-42(22-36)21-32(46)43-16-12-24(13-17-43)29-9-11-33(50-29)44-31(45)5-4-15-38-44;1-43-22-38-34(42-43)26-6-4-24(5-7-26)25-12-16-44(17-13-25)32(45)18-23-10-14-36(21-23,48-3)35(46)39-28-8-9-30-29(20-28)33(41-40-30)27-11-15-37-31(19-27)47-2;1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-10,12-13,16,20-21,23-25H,11,14-15,17-19,22H2,1-4H3,(H,41,48)(H,42,43);5-11,17,19-20,23-24H,12-16,18,21-22H2,1-4H3,(H,41,42);4-12,15,19-20,23H,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41);4-9,11-12,15,19-20,22-23H,10,13-14,16-18,21H2,1-3H3,(H,39,46)(H,40,41);5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40)/t25?,38-;37-;36-;23?,36-;2*35-/m000000/s1
InChIKeyKKTPKZSWSRKXJE-NPMRWFSTSA-N
MW4120.09 g/mol
LogP31.45
Rot. Bonds61

About 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 159163335) has the molecular formula C217H237N51O21S7 and a molecular weight of 4120.09 g/mol. Its IUPAC name is 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID159163335
Molecular FormulaC217H237N51O21S7
Molecular Weight4120.09 g/mol
Exact Mass4116.71
IUPAC Name1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cn3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCC(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-n4ncccc4=O)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCC(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIInChI=1S/C38H42N8O3S.C37H41N9O4.C36H38N8O4S2.C36H38N8O3S.C35H39N9O4S.C35H39N9O3S2/c1-24(2)49-33-20-29(12-16-39-33)35-31-21-30(9-10-32(31)42-43-35)41-37(48)38(50-4)15-11-25(22-38)19-34(47)46-17-13-27(14-18-46)26-5-7-28(8-6-26)36-40-23-45(3)44-36;1-24(2)50-33-10-7-27(19-39-33)35-29-17-25(5-8-31(29)41-42-35)18-32(47)37(49-4)13-16-45(22-37)21-34(48)46-14-11-26(12-15-46)30-9-6-28(20-38-30)36-40-23-44(3)43-36;1-23(2)48-30-10-6-25(20-37-30)34-27-19-26(7-8-28(27)40-41-34)39-35(47)36(49-3)14-18-42(22-36)21-32(46)43-16-12-24(13-17-43)29-9-11-33(50-29)44-31(45)5-4-15-38-44;1-43-22-38-34(42-43)26-6-4-24(5-7-26)25-12-16-44(17-13-25)32(45)18-23-10-14-36(21-23,48-3)35(46)39-28-8-9-30-29(20-28)33(41-40-30)27-11-15-37-31(19-27)47-2;1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-10,12-13,16,20-21,23-25H,11,14-15,17-19,22H2,1-4H3,(H,41,48)(H,42,43);5-11,17,19-20,23-24H,12-16,18,21-22H2,1-4H3,(H,41,42);4-12,15,19-20,23H,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41);4-9,11-12,15,19-20,22-23H,10,13-14,16-18,21H2,1-3H3,(H,39,46)(H,40,41);5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40)/t25?,38-;37-;36-;23?,36-;2*35-/m000000/s1
InChIKeyKKTPKZSWSRKXJE-NPMRWFSTSA-N
XLogP31.45
TPSA822.84 Ų
H-Bond Donors10
H-Bond Acceptors63
Rotatable Bonds61
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004120.09
LogP ≤ 531.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1063

Analyze 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 159163335) is 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cn3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCC(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-n4ncccc4=O)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCC(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is KKTPKZSWSRKXJE-NPMRWFSTSA-N. The full InChI is InChI=1S/C38H42N8O3S.C37H41N9O4.C36H38N8O4S2.C36H38N8O3S.C35H39N9O4S.C35H39N9O3S2/c1-24(2)49-33-20-29(12-16-39-33)35-31-21-30(9-10-32(31)42-43-35)41-37(48)38(50-4)15-11-25(22-38)19-34(47)46-17-13-27(14-18-46)26-5-7-28(8-6-26)36-40-23-45(3)44-36;1-24(2)50-33-10-7-27(19-39-33)35-29-17-25(5-8-31(29)41-42-35)18-32(47)37(49-4)13-16-45(22-37)21-34(48)46-14-11-26(12-15-46)30-9-6-28(20-38-30)36-40-23-44(3)43-36;1-23(2)48-30-10-6-25(20-37-30)34-27-19-26(7-8-28(27)40-41-34)39-35(47)36(49-3)14-18-42(22-36)21-32(46)43-16-12-24(13-17-43)29-9-11-33(50-29)44-31(45)5-4-15-38-44;1-43-22-38-34(42-43)26-6-4-24(5-7-26)25-12-16-44(17-13-25)32(45)18-23-10-14-36(21-23,48-3)35(46)39-28-8-9-30-29(20-28)33(41-40-30)27-11-15-37-31(19-27)47-2;1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-10,12-13,16,20-21,23-25H,11,14-15,17-19,22H2,1-4H3,(H,41,48)(H,42,43);5-11,17,19-20,23-24H,12-16,18,21-22H2,1-4H3,(H,41,42);4-12,15,19-20,23H,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41);4-9,11-12,15,19-20,22-23H,10,13-14,16-18,21H2,1-3H3,(H,39,46)(H,40,41);5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40)/t25?,38-;37-;36-;23?,36-;2*35-/m000000/s1.
What are the key properties of 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 4120.09 g/mol, XLogP of 31.45, 61 rotatable bonds, 10 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;(1S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentane-1-carboxamide;(1S)-1-methylsulfanyl-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]cyclopentane-1-carboxamide;(3S)-3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[5-(6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159163335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).