N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C38H41F4N9O4 — CID 167156484

About N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156484) has the molecular formula C38H41F4N9O4 and a molecular weight of 763.80 g/mol. Its IUPAC name is N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156484
• Molecular Formula: C38H41F4N9O4
• Molecular Weight: 763.80 g/mol
• Exact Mass: 763.32
• IUPAC Name: N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(O)NC2=O)c2ccc(F)c(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)CC4)CC3)c21
• InChI: InChI=1S/C38H41F4N9O4/c1-48-34-28(51(37(48)55)29-11-12-32(52)46-36(29)54)10-9-25(39)33(34)22-13-15-49(16-14-22)19-21-5-7-24(8-6-21)50-20-23-17-31(43-18-27(23)47-50)45-35(53)26-3-2-4-30(44-26)38(40,41)42/h2-4,9-10,17-18,20-22,24,29,32,52H,5-8,11-16,19H2,1H3,(H,45,53)(H,46,54)
• InChIKey: QAOSHZXVSSFZKO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.80
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156484) is N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(O)NC2=O)c2ccc(F)c(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)CC4)CC3)c21.

What is the InChIKey of N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is QAOSHZXVSSFZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F4N9O4/c1-48-34-28(51(37(48)55)29-11-12-32(52)46-36(29)54)10-9-25(39)33(34)22-13-15-49(16-14-22)19-21-5-7-24(8-6-21)50-20-23-17-31(43-18-27(23)47-50)45-35(53)26-3-2-4-30(44-26)38(40,41)42/h2-4,9-10,17-18,20-22,24,29,32,52H,5-8,11-16,19H2,1H3,(H,45,53)(H,46,54).

What are the key properties of N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 763.80 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[5-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).