(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;(3R)-3-ethyl-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;(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

C110H107F6N23O9 — CID 159638154

IUPAC(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;(3R)-3-ethyl-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;(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
SMILESCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(CO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H37F3N8O2.C37H36FN7O4.C36H34F2N8O3/c1-2-36(35(50)44-28-8-9-30-29(21-28)33(46-45-30)27-10-16-41-31(20-27)37(38,39)40)13-19-47(23-36)22-32(49)48-17-11-25(12-18-48)24-4-6-26(7-5-24)34-42-14-3-15-43-34;1-49-37(36(48)41-29-8-10-32-30(20-29)34(43-42-32)27-7-9-31(38)28(19-27)22-46)13-18-44(23-37)21-33(47)45-16-11-25(12-17-45)24-3-5-26(6-4-24)35-39-14-2-15-40-35;1-49-36(35(48)42-27-7-8-29-28(20-27)32(44-43-29)26-9-15-39-30(19-26)33(37)38)12-18-45(22-36)21-31(47)46-16-10-24(11-17-46)23-3-5-25(6-4-23)34-40-13-2-14-41-34/h3-10,14-16,20-21,25H,2,11-13,17-19,22-23H2,1H3,(H,44,50)(H,45,46);2-11,14-15,19-20,46H,12-13,16-18,21-23H2,1H3,(H,41,48)(H,42,43);2-10,13-15,19-20,33H,11-12,16-18,21-22H2,1H3,(H,42,48)(H,43,44)/t36-;37-;36-/m100/s1
InChIKeyMPZRYMWEOIYGDQ-KHQHYLJRSA-N
MW2009.21 g/mol
LogP16.58
Rot. Bonds26

About (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;(3R)-3-ethyl-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;(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)-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;(3R)-3-ethyl-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;(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 (PubChem CID 159638154) has the molecular formula C110H107F6N23O9 and a molecular weight of 2009.21 g/mol. Its IUPAC name is (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;(3R)-3-ethyl-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;(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.

Molecular Properties

Compound Name(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;(3R)-3-ethyl-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;(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
PubChem CID159638154
Molecular FormulaC110H107F6N23O9
Molecular Weight2009.21 g/mol
Exact Mass2007.85
IUPAC Name(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;(3R)-3-ethyl-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;(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
SMILESCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(CO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C37H37F3N8O2.C37H36FN7O4.C36H34F2N8O3/c1-2-36(35(50)44-28-8-9-30-29(21-28)33(46-45-30)27-10-16-41-31(20-27)37(38,39)40)13-19-47(23-36)22-32(49)48-17-11-25(12-18-48)24-4-6-26(7-5-24)34-42-14-3-15-43-34;1-49-37(36(48)41-29-8-10-32-30(20-29)34(43-42-32)27-7-9-31(38)28(19-27)22-46)13-18-44(23-37)21-33(47)45-16-11-25(12-17-45)24-3-5-26(6-4-24)35-39-14-2-15-40-35;1-49-36(35(48)42-27-7-8-29-28(20-27)32(44-43-29)26-9-15-39-30(19-26)33(37)38)12-18-45(22-36)21-31(47)46-16-10-24(11-17-46)23-3-5-25(6-4-23)34-40-13-2-14-41-34/h3-10,14-16,20-21,25H,2,11-13,17-19,22-23H2,1H3,(H,44,50)(H,45,46);2-11,14-15,19-20,46H,12-13,16-18,21-23H2,1H3,(H,41,48)(H,42,43);2-10,13-15,19-20,33H,11-12,16-18,21-22H2,1H3,(H,42,48)(H,43,44)/t36-;37-;36-/m100/s1
InChIKeyMPZRYMWEOIYGDQ-KHQHYLJRSA-N
XLogP16.58
TPSA385.80 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.21
LogP ≤ 516.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze (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;(3R)-3-ethyl-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;(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 with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57685671
(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
CID 57685778
(3S)-N-[3-[4-fluoro-3-(methoxymethyl)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
CID 57686002
(3S)-N-[3-[4-fluoro-3-(methoxymethyl)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
CID 57686003
(3S)-N-[3-[4-fluoro-3-(methoxymethyl)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 57686515
(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)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
CID 57686596
(3R)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxamide
CID 89743169
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
CID 145530909
(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
(3S)-3-amino-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methoxy]-4-oxobutanoic acid;4-O-tert-butyl 1-O-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl] (2S)-2-methylbutanedioate;[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;dihydrochloride
CID 157216810
(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
(3R)-N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-2-pyridinyl)-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;(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 158331072

Frequently Asked Questions

What is the IUPAC name of (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;(3R)-3-ethyl-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;(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?
The IUPAC name of (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;(3R)-3-ethyl-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;(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 (CID 159638154) is (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;(3R)-3-ethyl-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;(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.
What is the SMILES notation for (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;(3R)-3-ethyl-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;(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?
The canonical SMILES for (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;(3R)-3-ethyl-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;(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 is CC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(CO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (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;(3R)-3-ethyl-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;(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?
The InChIKey is MPZRYMWEOIYGDQ-KHQHYLJRSA-N. The full InChI is InChI=1S/C37H37F3N8O2.C37H36FN7O4.C36H34F2N8O3/c1-2-36(35(50)44-28-8-9-30-29(21-28)33(46-45-30)27-10-16-41-31(20-27)37(38,39)40)13-19-47(23-36)22-32(49)48-17-11-25(12-18-48)24-4-6-26(7-5-24)34-42-14-3-15-43-34;1-49-37(36(48)41-29-8-10-32-30(20-29)34(43-42-32)27-7-9-31(38)28(19-27)22-46)13-18-44(23-37)21-33(47)45-16-11-25(12-17-45)24-3-5-26(6-4-24)35-39-14-2-15-40-35;1-49-36(35(48)42-27-7-8-29-28(20-27)32(44-43-29)26-9-15-39-30(19-26)33(37)38)12-18-45(22-36)21-31(47)46-16-10-24(11-17-46)23-3-5-25(6-4-23)34-40-13-2-14-41-34/h3-10,14-16,20-21,25H,2,11-13,17-19,22-23H2,1H3,(H,44,50)(H,45,46);2-11,14-15,19-20,46H,12-13,16-18,21-23H2,1H3,(H,41,48)(H,42,43);2-10,13-15,19-20,33H,11-12,16-18,21-22H2,1H3,(H,42,48)(H,43,44)/t36-;37-;36-/m100/s1.
What are the key properties of (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;(3R)-3-ethyl-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;(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)-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;(3R)-3-ethyl-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;(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 has a molecular weight of 2009.21 g/mol, XLogP of 16.58, 26 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(3R)-3-ethyl-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;(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 is sourced from PubChem (CID 159638154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).