(3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C111H115FN22O10S4 — CID 158611193

About (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 158611193) has the molecular formula C111H115FN22O10S4 and a molecular weight of 2064.55 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 158611193
• Molecular Formula: C111H115FN22O10S4
• Molecular Weight: 2064.55 g/mol
• Exact Mass: 2062.80
• IUPAC Name: (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1.COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
• InChI: InChI=1S/C39H43N7O4S.C39H41N7O4S.C33H31FN8O2S2/c2*1-49-22-23-50-32-11-8-29(9-12-32)36-33-24-31(10-13-34(33)43-44-36)42-38(48)39(51-2)16-21-45(26-39)25-35(47)46-19-14-28(15-20-46)27-4-6-30(7-5-27)37-40-17-3-18-41-37;1-45-33(32(44)38-24-7-8-26-25(17-24)29(40-39-26)21-3-5-23(34)6-4-21)11-16-41(20-33)19-28(43)42-14-9-22(10-15-42)31-37-18-27(46-31)30-35-12-2-13-36-30/h3-13,17-18,24,28H,14-16,19-23,25-26H2,1-2H3,(H,42,48)(H,43,44);3-14,17-18,24H,15-16,19-23,25-26H2,1-2H3,(H,42,48)(H,43,44);2-9,12-13,17-18H,10-11,14-16,19-20H2,1H3,(H,38,44)(H,39,40)/t2*39-;33-/m000/s1
• InChIKey: HWVYMQSYQHNJFK-JRZZROESSA-N
• XLogP: 16.98
• TPSA: 371.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.55
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 158611193) is (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1.COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.

What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is HWVYMQSYQHNJFK-JRZZROESSA-N. The full InChI is InChI=1S/C39H43N7O4S.C39H41N7O4S.C33H31FN8O2S2/c2*1-49-22-23-50-32-11-8-29(9-12-32)36-33-24-31(10-13-34(33)43-44-36)42-38(48)39(51-2)16-21-45(26-39)25-35(47)46-19-14-28(15-20-46)27-4-6-30(7-5-27)37-40-17-3-18-41-37;1-45-33(32(44)38-24-7-8-26-25(17-24)29(40-39-26)21-3-5-23(34)6-4-21)11-16-41(20-33)19-28(43)42-14-9-22(10-15-42)31-37-18-27(46-31)30-35-12-2-13-36-30/h3-13,17-18,24,28H,14-16,19-23,25-26H2,1-2H3,(H,42,48)(H,43,44);3-14,17-18,24H,15-16,19-23,25-26H2,1-2H3,(H,42,48)(H,43,44);2-9,12-13,17-18H,10-11,14-16,19-20H2,1H3,(H,38,44)(H,39,40)/t2*39-;33-/m000/s1.

What are the key properties of (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

(3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 2064.55 g/mol, XLogP of 16.98, 32 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(4-fluorophenyl)-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)-N-[3-[4-(2-methoxyethoxy)phenyl]-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;(3S)-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 158611193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).