1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C64H75F2N11O5S3 — CID 156561952

About 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156561952) has the molecular formula C64H75F2N11O5S3 and a molecular weight of 1212.57 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 156561952
• Molecular Formula: C64H75F2N11O5S3
• Molecular Weight: 1212.57 g/mol
• Exact Mass: 1211.51
• IUPAC Name: 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3CC(F)(F)C3)CC2)c2cc(-c3cnn(CC[C@H](C4CCN(C(=O)c5csc(C)n5)CC4)n4c(C)c(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c5ccccc54)c3)ccc12
• InChI: InChI=1S/C64H75F2N11O5S3/c1-35-25-55(83-7)49(59(78)70-35)31-67-61(80)57-38(4)76(37(3)41-13-16-45(17-14-41)73-46-28-64(65,66)29-46)54-27-43(15-18-48(54)57)44-30-69-75(33-44)24-21-52(42-19-22-74(23-20-42)63(82)51-34-85-40(6)72-51)77-39(5)58(47-11-9-10-12-53(47)77)62(81)68-32-50-56(84-8)26-36(2)71-60(50)79/h9-12,15,18,25-27,30,33-34,37,41-42,45-46,52,73H,13-14,16-17,19-24,28-29,31-32H2,1-8H3,(H,67,80)(H,68,81)(H,70,78)(H,71,79)/t37-,41?,45?,52-/m1/s1
• InChIKey: QIKKDWZVIFHJAT-ULVNKPJQSA-N
• XLogP: 11.83
• TPSA: 196.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.57
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The IUPAC name of 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156561952) is 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3CC(F)(F)C3)CC2)c2cc(-c3cnn(CC[C@H](C4CCN(C(=O)c5csc(C)n5)CC4)n4c(C)c(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c5ccccc54)c3)ccc12.

What is the InChIKey of 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The InChIKey is QIKKDWZVIFHJAT-ULVNKPJQSA-N. The full InChI is InChI=1S/C64H75F2N11O5S3/c1-35-25-55(83-7)49(59(78)70-35)31-67-61(80)57-38(4)76(37(3)41-13-16-45(17-14-41)73-46-28-64(65,66)29-46)54-27-43(15-18-48(54)57)44-30-69-75(33-44)24-21-52(42-19-22-74(23-20-42)63(82)51-34-85-40(6)72-51)77-39(5)58(47-11-9-10-12-53(47)77)62(81)68-32-50-56(84-8)26-36(2)71-60(50)79/h9-12,15,18,25-27,30,33-34,37,41-42,45-46,52,73H,13-14,16-17,19-24,28-29,31-32H2,1-8H3,(H,67,80)(H,68,81)(H,70,78)(H,71,79)/t37-,41?,45?,52-/m1/s1.

What are the key properties of 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 1212.57 g/mol, XLogP of 11.83, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).