(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide

C111H115F4N23O11 — CID 159505635

IUPAC(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCC(O)(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3n[nH]c(C4CCNC(C(F)(F)F)C4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.COc1cc(F)ccc1-c1n[nH]c2ccc(NC(=O)[C@]3(OC)CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C38H40N8O4.C37H36FN7O4.C36H39F3N8O3/c1-50-38(36(48)42-29-9-10-31-30(22-29)34(44-43-31)27-11-17-39-32(21-27)25-3-4-25)14-18-45(24-38)23-33(47)46-19-12-37(49,13-20-46)28-7-5-26(6-8-28)35-40-15-2-16-41-35;1-48-32-20-27(38)8-10-29(32)34-30-21-28(9-11-31(30)42-43-34)41-36(47)37(49-2)14-19-44(23-37)22-33(46)45-17-12-25(13-18-45)24-4-6-26(7-5-24)35-39-15-3-16-40-35;1-50-35(34(49)43-27-7-8-29-28(20-27)32(45-44-29)26-9-15-40-30(19-26)36(37,38)39)12-18-46(22-35)21-31(48)47-16-10-24(11-17-47)23-3-5-25(6-4-23)33-41-13-2-14-42-33/h2,5-11,15-17,21-22,25,49H,3-4,12-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44);3-12,15-16,20-21H,13-14,17-19,22-23H2,1-2H3,(H,41,47)(H,42,43);2-8,10,13-14,20,26,30,40H,9,11-12,15-19,21-22H2,1H3,(H,43,49)(H,44,45)/t38-;37-;26?,30?,35-/m000/s1
InChIKeyLZYIRWXJFVVNIU-LBQQVWHYSA-N
MW2023.28 g/mol
LogP14.44
Rot. Bonds26

About (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 159505635) has the molecular formula C111H115F4N23O11 and a molecular weight of 2023.28 g/mol. Its IUPAC name is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID159505635
Molecular FormulaC111H115F4N23O11
Molecular Weight2023.28 g/mol
Exact Mass2021.91
IUPAC Name(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCC(O)(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3n[nH]c(C4CCNC(C(F)(F)F)C4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.COc1cc(F)ccc1-c1n[nH]c2ccc(NC(=O)[C@]3(OC)CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C38H40N8O4.C37H36FN7O4.C36H39F3N8O3/c1-50-38(36(48)42-29-9-10-31-30(22-29)34(44-43-31)27-11-17-39-32(21-27)25-3-4-25)14-18-45(24-38)23-33(47)46-19-12-37(49,13-20-46)28-7-5-26(6-8-28)35-40-15-2-16-41-35;1-48-32-20-27(38)8-10-29(32)34-30-21-28(9-11-31(30)42-43-34)41-36(47)37(49-2)14-19-44(23-37)22-33(46)45-17-12-25(13-18-45)24-4-6-26(7-5-24)35-39-15-3-16-40-35;1-50-35(34(49)43-27-7-8-29-28(20-27)32(45-44-29)26-9-15-40-30(19-26)36(37,38)39)12-18-46(22-35)21-31(48)47-16-10-24(11-17-47)23-3-5-25(6-4-23)33-41-13-2-14-42-33/h2,5-11,15-17,21-22,25,49H,3-4,12-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44);3-12,15-16,20-21H,13-14,17-19,22-23H2,1-2H3,(H,41,47)(H,42,43);2-8,10,13-14,20,26,30,40H,9,11-12,15-19,21-22H2,1H3,(H,43,49)(H,44,45)/t38-;37-;26?,30?,35-/m000/s1
InChIKeyLZYIRWXJFVVNIU-LBQQVWHYSA-N
XLogP14.44
TPSA403.40 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002023.28
LogP ≤ 514.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methoxy-N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57685748
(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57685920
(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57686544
(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57686563
2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227879
(3S)-N-[3-[3-(difluoromethyl)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 157057239
(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3R)-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 157599432
N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(difluoromethoxy)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(difluoromethoxy)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 157663019
(3S)-N-[3-[4-(dimethylamino)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 158575469
(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxy-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 158827455
4-[1-[2-[(5S)-2-[4-amino-3-[6-(1,1-difluoroethyl)pyridine-3-carboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5R)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;3-methyl-5-[4-[1-[2-[(5S)-2-[3-(6-methyl-3-pyridinyl)-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 158863730
CID 158929776
CID 158929776

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 159505635) is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CCC(O)(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3n[nH]c(C4CCNC(C(F)(F)F)C4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.COc1cc(F)ccc1-c1n[nH]c2ccc(NC(=O)[C@]3(OC)CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12.
What is the InChIKey of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is LZYIRWXJFVVNIU-LBQQVWHYSA-N. The full InChI is InChI=1S/C38H40N8O4.C37H36FN7O4.C36H39F3N8O3/c1-50-38(36(48)42-29-9-10-31-30(22-29)34(44-43-31)27-11-17-39-32(21-27)25-3-4-25)14-18-45(24-38)23-33(47)46-19-12-37(49,13-20-46)28-7-5-26(6-8-28)35-40-15-2-16-41-35;1-48-32-20-27(38)8-10-29(32)34-30-21-28(9-11-31(30)42-43-34)41-36(47)37(49-2)14-19-44(23-37)22-33(46)45-17-12-25(13-18-45)24-4-6-26(7-5-24)35-39-15-3-16-40-35;1-50-35(34(49)43-27-7-8-29-28(20-27)32(45-44-29)26-9-15-40-30(19-26)36(37,38)39)12-18-46(22-35)21-31(48)47-16-10-24(11-17-47)23-3-5-25(6-4-23)33-41-13-2-14-42-33/h2,5-11,15-17,21-22,25,49H,3-4,12-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44);3-12,15-16,20-21H,13-14,17-19,22-23H2,1-2H3,(H,41,47)(H,42,43);2-8,10,13-14,20,26,30,40H,9,11-12,15-19,21-22H2,1H3,(H,43,49)(H,44,45)/t38-;37-;26?,30?,35-/m000/s1.
What are the key properties of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 2023.28 g/mol, XLogP of 14.44, 26 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluoro-2-methoxyphenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)piperidin-4-yl]-2H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159505635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).