(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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C146H160N36O14S2 — CID 158912358

IUPAC(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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILES[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC)c4)c3c2)C1
InChIInChI=1S/2C37H41N9O4.C37H41N9O3S.C35H37N9O3S/c1-24(2)50-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(49-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t3*37-;35-/m0000/s1/i3*21D2;20D2
InChIKeyJGUQKZNOCXXESB-GBOILFJISA-N
MW2715.31 g/mol
LogP18.87
Rot. Bonds39

About (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 158912358) has the molecular formula C146H160N36O14S2 and a molecular weight of 2715.31 g/mol. Its IUPAC name is (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID158912358
Molecular FormulaC146H160N36O14S2
Molecular Weight2715.31 g/mol
Exact Mass2713.29
IUPAC Name(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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILES[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC)c4)c3c2)C1
InChIInChI=1S/2C37H41N9O4.C37H41N9O3S.C35H37N9O3S/c1-24(2)50-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(49-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t3*37-;35-/m0000/s1/i3*21D2;20D2
InChIKeyJGUQKZNOCXXESB-GBOILFJISA-N
XLogP18.87
TPSA555.10 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds39
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002715.31
LogP ≤ 518.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Mk-8353
CID 58282870
(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58282827
(3S)-3-methylsulfanyl-1-[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]pyrrolidine-3-carboxamide
CID 58282833
(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145964021
(3R)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145965114
(3S)-3-methylsulfonyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145969845
(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 145975686
US10493060, Example 10
CID 122588836
(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-2,4-ditritio-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145975572
1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-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
CID 44200795
1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-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
CID 44200910
(3S)-1-[2-[4-(3-fluoro-4-pyrimidin-2-ylphenyl)piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 57685848

Frequently Asked Questions

What is the IUPAC name of (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 158912358) is (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is [2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC)c4)c3c2)C1.
What is the InChIKey of (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is JGUQKZNOCXXESB-GBOILFJISA-N. The full InChI is InChI=1S/2C37H41N9O4.C37H41N9O3S.C35H37N9O3S/c1-24(2)50-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(49-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t3*37-;35-/m0000/s1/i3*21D2;20D2.
What are the key properties of (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 2715.31 g/mol, XLogP of 18.87, 39 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(2-propan-2-yloxy-4-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-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]-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-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-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 158912358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).