(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C102H101F3N26O8S3 — CID 159920573

IUPAC(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
InChIInChI=1S/C36H38N8O3.C33H30F3N9O3S.C33H33N9O2S2/c1-24-20-28(10-16-37-24)33-30-21-29(8-9-31(30)41-42-33)40-35(46)36(47-2)13-19-43(23-36)22-32(45)44-17-11-26(12-18-44)25-4-6-27(7-5-25)34-38-14-3-15-39-34;1-48-32(31(47)41-22-3-4-24-23(16-22)28(43-42-24)21-5-11-37-26(15-21)33(34,35)36)8-14-44(19-32)18-27(46)45-12-6-20(7-13-45)30-40-17-25(49-30)29-38-9-2-10-39-29;1-21-16-23(6-12-34-21)29-25-17-24(4-5-26(25)39-40-29)38-32(44)33(45-2)9-15-41(20-33)19-28(43)42-13-7-22(8-14-42)31-37-18-27(46-31)30-35-10-3-11-36-30/h3-10,14-16,20-21,26H,11-13,17-19,22-23H2,1-2H3,(H,40,46)(H,41,42);2-6,9-11,15-17H,7-8,12-14,18-19H2,1H3,(H,41,47)(H,42,43);3-7,10-12,16-18H,8-9,13-15,19-20H2,1-2H3,(H,38,44)(H,39,40)/t36-;32-;33-/m000/s1
InChIKeyNYIOWYZQJKKGHC-YRIKJYJLSA-N
MW1972.30 g/mol
LogP14.64
Rot. Bonds24

About (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 159920573) has the molecular formula C102H101F3N26O8S3 and a molecular weight of 1972.30 g/mol. Its IUPAC name is (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID159920573
Molecular FormulaC102H101F3N26O8S3
Molecular Weight1972.30 g/mol
Exact Mass1970.74
IUPAC Name(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
InChIInChI=1S/C36H38N8O3.C33H30F3N9O3S.C33H33N9O2S2/c1-24-20-28(10-16-37-24)33-30-21-29(8-9-31(30)41-42-33)40-35(46)36(47-2)13-19-43(23-36)22-32(45)44-17-11-26(12-18-44)25-4-6-27(7-5-25)34-38-14-3-15-39-34;1-48-32(31(47)41-22-3-4-24-23(16-22)28(43-42-24)21-5-11-37-26(15-21)33(34,35)36)8-14-44(19-32)18-27(46)45-12-6-20(7-13-45)30-40-17-25(49-30)29-38-9-2-10-39-29;1-21-16-23(6-12-34-21)29-25-17-24(4-5-26(25)39-40-29)38-32(44)33(45-2)9-15-41(20-33)19-28(43)42-13-7-22(8-14-42)31-37-18-27(46-31)30-35-10-3-11-36-30/h3-10,14-16,20-21,26H,11-13,17-19,22-23H2,1-2H3,(H,40,46)(H,41,42);2-6,9-11,15-17H,7-8,12-14,18-19H2,1H3,(H,41,47)(H,42,43);3-7,10-12,16-18H,8-9,13-15,19-20H2,1-2H3,(H,38,44)(H,39,40)/t36-;32-;33-/m000/s1
InChIKeyNYIOWYZQJKKGHC-YRIKJYJLSA-N
XLogP14.64
TPSA404.24 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.30
LogP ≤ 514.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 159920573) is (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.
What is the InChIKey of (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is NYIOWYZQJKKGHC-YRIKJYJLSA-N. The full InChI is InChI=1S/C36H38N8O3.C33H30F3N9O3S.C33H33N9O2S2/c1-24-20-28(10-16-37-24)33-30-21-29(8-9-31(30)41-42-33)40-35(46)36(47-2)13-19-43(23-36)22-32(45)44-17-11-26(12-18-44)25-4-6-27(7-5-25)34-38-14-3-15-39-34;1-48-32(31(47)41-22-3-4-24-23(16-22)28(43-42-24)21-5-11-37-26(15-21)33(34,35)36)8-14-44(19-32)18-27(46)45-12-6-20(7-13-45)30-40-17-25(49-30)29-38-9-2-10-39-29;1-21-16-23(6-12-34-21)29-25-17-24(4-5-26(25)39-40-29)38-32(44)33(45-2)9-15-41(20-33)19-28(43)42-13-7-22(8-14-42)31-37-18-27(46-31)30-35-10-3-11-36-30/h3-10,14-16,20-21,26H,11-13,17-19,22-23H2,1-2H3,(H,40,46)(H,41,42);2-6,9-11,15-17H,7-8,12-14,18-19H2,1H3,(H,41,47)(H,42,43);3-7,10-12,16-18H,8-9,13-15,19-20H2,1-2H3,(H,38,44)(H,39,40)/t36-;32-;33-/m000/s1.
What are the key properties of (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 1972.30 g/mol, XLogP of 14.64, 24 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159920573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).