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

C109H112F2N24O6S4 — CID 160823975

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

(3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 160823975) has the molecular formula C109H112F2N24O6S4 and a molecular weight of 2020.52 g/mol. Its IUPAC name is (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 160823975
• Molecular Formula: C109H112F2N24O6S4
• Molecular Weight: 2020.52 g/mol
• Exact Mass: 2018.80
• IUPAC Name: (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6cc(F)c(-c7ncccn7)cc6F)CC5)C4)cc23)ccn1.CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ncc(-c7ccccn7)s6)CC5)C4)cc23)ccn1.CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1
• InChI: InChI=1S/C37H36F2N8O2S.C37H40N8O2S.C35H36N8O2S2/c1-3-25-17-24(7-13-40-25)34-29-18-26(5-6-32(29)44-45-34)43-36(49)37(50-2)10-16-46(22-37)21-33(48)47-14-8-23(9-15-47)27-19-31(39)28(20-30(27)38)35-41-11-4-12-42-35;1-3-29-21-28(11-17-38-29)34-31-22-30(9-10-32(31)42-43-34)41-36(47)37(48-2)14-20-44(24-37)23-33(46)45-18-12-26(13-19-45)25-5-7-27(8-6-25)35-39-15-4-16-40-35;1-3-25-18-24(9-14-36-25)32-27-19-26(7-8-28(27)40-41-32)39-34(45)35(46-2)12-17-42(22-35)21-31(44)43-15-10-23(11-16-43)33-38-20-30(47-33)29-6-4-5-13-37-29/h4-8,11-13,17-20H,3,9-10,14-16,21-22H2,1-2H3,(H,43,49)(H,44,45);4-11,15-17,21-22,26H,3,12-14,18-20,23-24H2,1-2H3,(H,41,47)(H,42,43);4-10,13-14,18-20H,3,11-12,15-17,21-22H2,1-2H3,(H,39,45)(H,40,41)/t2*37-;35-/m000/s1
• InChIKey: SFXMDVQFXRDWMT-VBVNZTKNSA-N
• XLogP: 17.55
• TPSA: 360.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.52
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 160823975) is (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6cc(F)c(-c7ncccn7)cc6F)CC5)C4)cc23)ccn1.CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ncc(-c7ccccn7)s6)CC5)C4)cc23)ccn1.CCc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1.

What is the InChIKey of (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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 SFXMDVQFXRDWMT-VBVNZTKNSA-N. The full InChI is InChI=1S/C37H36F2N8O2S.C37H40N8O2S.C35H36N8O2S2/c1-3-25-17-24(7-13-40-25)34-29-18-26(5-6-32(29)44-45-34)43-36(49)37(50-2)10-16-46(22-37)21-33(48)47-14-8-23(9-15-47)27-19-31(39)28(20-30(27)38)35-41-11-4-12-42-35;1-3-29-21-28(11-17-38-29)34-31-22-30(9-10-32(31)42-43-34)41-36(47)37(48-2)14-20-44(24-37)23-33(46)45-18-12-26(13-19-45)25-5-7-27(8-6-25)35-39-15-4-16-40-35;1-3-25-18-24(9-14-36-25)32-27-19-26(7-8-28(27)40-41-32)39-34(45)35(46-2)12-17-42(22-35)21-31(44)43-15-10-23(11-16-43)33-38-20-30(47-33)29-6-4-5-13-37-29/h4-8,11-13,17-20H,3,9-10,14-16,21-22H2,1-2H3,(H,43,49)(H,44,45);4-11,15-17,21-22,26H,3,12-14,18-20,23-24H2,1-2H3,(H,41,47)(H,42,43);4-10,13-14,18-20H,3,11-12,15-17,21-22H2,1-2H3,(H,39,45)(H,40,41)/t2*37-;35-/m000/s1.

What are the key properties of (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

(3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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 2020.52 g/mol, XLogP of 17.55, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[4-(2,5-difluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-(2-ethyl-4-pyridinyl)-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 160823975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).