6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide

C38H40F3N9O4 — CID 170087361

About 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide

6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide (PubChem CID 170087361) has the molecular formula C38H40F3N9O4 and a molecular weight of 743.79 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide
• PubChem CID: 170087361
• Molecular Formula: C38H40F3N9O4
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.32
• IUPAC Name: 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)F)n7)ncc6n5)CC4)C[C@@H]3F)c21
• InChI: InChI=1S/C38H40F3N9O4/c1-47-34-25(4-2-7-30(34)50(38(47)54)31-12-13-33(51)45-37(31)53)24-14-15-48(20-26(24)39)18-21-8-10-23(11-9-21)49-19-22-16-32(42-17-29(22)46-49)44-36(52)28-6-3-5-27(43-28)35(40)41/h2-7,16-17,19,21,23-24,26,31,35H,8-15,18,20H2,1H3,(H,44,52)(H,45,51,53)/t21?,23?,24-,26+,31?/m1/s1
• InChIKey: YWSGDNRCFUNURM-NRDQFPIDSA-N
• XLogP: 5.21
• TPSA: 149.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide (CID 170087361) is 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)F)n7)ncc6n5)CC4)C[C@@H]3F)c21.

What is the InChIKey of 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide?

The InChIKey is YWSGDNRCFUNURM-NRDQFPIDSA-N. The full InChI is InChI=1S/C38H40F3N9O4/c1-47-34-25(4-2-7-30(34)50(38(47)54)31-12-13-33(51)45-37(31)53)24-14-15-48(20-26(24)39)18-21-8-10-23(11-9-21)49-19-22-16-32(42-17-29(22)46-49)44-36(52)28-6-3-5-27(43-28)35(40)41/h2-7,16-17,19,21,23-24,26,31,35H,8-15,18,20H2,1H3,(H,44,52)(H,45,51,53)/t21?,23?,24-,26+,31?/m1/s1.

What are the key properties of 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide?

6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide has a molecular weight of 743.79 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-N-[2-[4-[[(3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170087361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).