(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

C190H228N42O21S — CID 159393101

IUPAC(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(C)N1CCC(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4)C3)[C@H](C)C2)CC1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ncc(-c5ncccn5)s4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4cnccn4)cc3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4ncccn4)cc3)C2)ccc1O.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCCOC)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(CC)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1
InChIInChI=1S/C38H43N9O4.C37H41N9O5.2C31H36N6O3.C27H33N7O3S.C26H39N5O3/c1-5-47-24-40-36(44-47)28-8-6-26(7-9-28)27-14-17-46(18-15-27)34(48)22-45-19-16-38(23-45,50-4)37(49)41-30-11-12-32-31(20-30)35(43-42-32)29-10-13-33(39-21-29)51-25(2)3;1-44-24-39-35(43-44)27-6-4-25(5-7-27)26-12-15-46(16-13-26)33(47)22-45-17-14-37(23-45,50-3)36(48)40-29-9-10-31-30(20-29)34(42-41-31)28-8-11-32(38-21-28)51-19-18-49-2;1-20(2)27-14-23(6-9-28(27)38)34-31(40)22-10-13-35(16-22)19-29(39)37-18-25-15-26(37)17-36(25)24-7-4-21(5-8-24)30-32-11-3-12-33-30;1-20(2)27-13-23(5-8-29(27)38)34-31(40)22-9-12-35(16-22)19-30(39)37-18-25-14-26(37)17-36(25)24-6-3-21(4-7-24)28-15-32-10-11-33-28;1-18(2)21-14-20(4-5-22(21)35)31-26(37)19-6-9-32(16-19)17-24(36)33-10-12-34(13-11-33)27-30-15-23(38-27)25-28-7-3-8-29-25;1-19(2)29-12-9-23(10-13-29)30-14-15-31(20(3)16-30)25(33)18-28-11-8-21(17-28)26(34)27-22-4-6-24(32)7-5-22/h6-14,20-21,24-25H,5,15-19,22-23H2,1-4H3,(H,41,49)(H,42,43);4-12,20-21,24H,13-19,22-23H2,1-3H3,(H,40,48)(H,41,42);3-9,11-12,14,20,22,25-26,38H,10,13,15-19H2,1-2H3,(H,34,40);3-8,10-11,13,15,20,22,25-26,38H,9,12,14,16-19H2,1-2H3,(H,34,40);3-5,7-8,14-15,18-19,35H,6,9-13,16-17H2,1-2H3,(H,31,37);4-7,20-21,23,32H,1,8-18H2,2-3H3,(H,27,34)/t38-;37-;2*22-,25+,26+;19-;20-,21-/m001111/s1/i2*22D2;;;;
InChIKeyLMJIFATTZXIJAU-ZFJPKJKFSA-N
MW3472.28 g/mol
LogP21.49
Rot. Bonds50

About (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 159393101) has the molecular formula C190H228N42O21S and a molecular weight of 3472.28 g/mol. Its IUPAC name is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID159393101
Molecular FormulaC190H228N42O21S
Molecular Weight3472.28 g/mol
Exact Mass3469.80
IUPAC Name(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(C)N1CCC(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4)C3)[C@H](C)C2)CC1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ncc(-c5ncccn5)s4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4cnccn4)cc3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4ncccn4)cc3)C2)ccc1O.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCCOC)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(CC)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1
InChIInChI=1S/C38H43N9O4.C37H41N9O5.2C31H36N6O3.C27H33N7O3S.C26H39N5O3/c1-5-47-24-40-36(44-47)28-8-6-26(7-9-28)27-14-17-46(18-15-27)34(48)22-45-19-16-38(23-45,50-4)37(49)41-30-11-12-32-31(20-30)35(43-42-32)29-10-13-33(39-21-29)51-25(2)3;1-44-24-39-35(43-44)27-6-4-25(5-7-27)26-12-15-46(16-13-26)33(47)22-45-17-14-37(23-45,50-3)36(48)40-29-9-10-31-30(20-29)34(42-41-31)28-8-11-32(38-21-28)51-19-18-49-2;1-20(2)27-14-23(6-9-28(27)38)34-31(40)22-10-13-35(16-22)19-29(39)37-18-25-15-26(37)17-36(25)24-7-4-21(5-8-24)30-32-11-3-12-33-30;1-20(2)27-13-23(5-8-29(27)38)34-31(40)22-9-12-35(16-22)19-30(39)37-18-25-14-26(37)17-36(25)24-6-3-21(4-7-24)28-15-32-10-11-33-28;1-18(2)21-14-20(4-5-22(21)35)31-26(37)19-6-9-32(16-19)17-24(36)33-10-12-34(13-11-33)27-30-15-23(38-27)25-28-7-3-8-29-25;1-19(2)29-12-9-23(10-13-29)30-14-15-31(20(3)16-30)25(33)18-28-11-8-21(17-28)26(34)27-22-4-6-24(32)7-5-22/h6-14,20-21,24-25H,5,15-19,22-23H2,1-4H3,(H,41,49)(H,42,43);4-12,20-21,24H,13-19,22-23H2,1-3H3,(H,40,48)(H,41,42);3-9,11-12,14,20,22,25-26,38H,10,13,15-19H2,1-2H3,(H,34,40);3-8,10-11,13,15,20,22,25-26,38H,9,12,14,16-19H2,1-2H3,(H,34,40);3-5,7-8,14-15,18-19,35H,6,9-13,16-17H2,1-2H3,(H,31,37);4-7,20-21,23,32H,1,8-18H2,2-3H3,(H,27,34)/t38-;37-;2*22-,25+,26+;19-;20-,21-/m001111/s1/i2*22D2;;;;
InChIKeyLMJIFATTZXIJAU-ZFJPKJKFSA-N
XLogP21.49
TPSA693.96 Ų
H-Bond Donors12
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003472.28
LogP ≤ 521.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1050

Analyze (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 159393101) is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is C=C(C)N1CCC(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4)C3)[C@H](C)C2)CC1.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ncc(-c5ncccn5)s4)CC3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4cnccn4)cc3)C2)ccc1O.CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3C[C@@H]4C[C@H]3CN4c3ccc(-c4ncccn4)cc3)C2)ccc1O.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCCOC)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(CC)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.
What is the InChIKey of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is LMJIFATTZXIJAU-ZFJPKJKFSA-N. The full InChI is InChI=1S/C38H43N9O4.C37H41N9O5.2C31H36N6O3.C27H33N7O3S.C26H39N5O3/c1-5-47-24-40-36(44-47)28-8-6-26(7-9-28)27-14-17-46(18-15-27)34(48)22-45-19-16-38(23-45,50-4)37(49)41-30-11-12-32-31(20-30)35(43-42-32)29-10-13-33(39-21-29)51-25(2)3;1-44-24-39-35(43-44)27-6-4-25(5-7-27)26-12-15-46(16-13-26)33(47)22-45-17-14-37(23-45,50-3)36(48)40-29-9-10-31-30(20-29)34(42-41-31)28-8-11-32(38-21-28)51-19-18-49-2;1-20(2)27-14-23(6-9-28(27)38)34-31(40)22-10-13-35(16-22)19-29(39)37-18-25-15-26(37)17-36(25)24-7-4-21(5-8-24)30-32-11-3-12-33-30;1-20(2)27-13-23(5-8-29(27)38)34-31(40)22-9-12-35(16-22)19-30(39)37-18-25-14-26(37)17-36(25)24-6-3-21(4-7-24)28-15-32-10-11-33-28;1-18(2)21-14-20(4-5-22(21)35)31-26(37)19-6-9-32(16-19)17-24(36)33-10-12-34(13-11-33)27-30-15-23(38-27)25-28-7-3-8-29-25;1-19(2)29-12-9-23(10-13-29)30-14-15-31(20(3)16-30)25(33)18-28-11-8-21(17-28)26(34)27-22-4-6-24(32)7-5-22/h6-14,20-21,24-25H,5,15-19,22-23H2,1-4H3,(H,41,49)(H,42,43);4-12,20-21,24H,13-19,22-23H2,1-3H3,(H,40,48)(H,41,42);3-9,11-12,14,20,22,25-26,38H,10,13,15-19H2,1-2H3,(H,34,40);3-8,10-11,13,15,20,22,25-26,38H,9,12,14,16-19H2,1-2H3,(H,34,40);3-5,7-8,14-15,18-19,35H,6,9-13,16-17H2,1-2H3,(H,31,37);4-7,20-21,23,32H,1,8-18H2,2-3H3,(H,27,34)/t38-;37-;2*22-,25+,26+;19-;20-,21-/m001111/s1/i2*22D2;;;;.
What are the key properties of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 3472.28 g/mol, XLogP of 21.49, 50 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxyphenyl)-1-[2-[(2R)-2-methyl-4-(1-prop-1-en-2-ylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159393101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).