N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H46F3N11O5 — CID 170086682

About N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170086682) has the molecular formula C38H46F3N11O5 and a molecular weight of 793.85 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170086682
• Molecular Formula: C38H46F3N11O5
• Molecular Weight: 793.85 g/mol
• Exact Mass: 793.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc2c(c1N1CCC(N(C)CC3CCC(n4cc(NC(=O)c5cnn6cccnc56)c(C(F)F)n4)CC3)C(F)C1)n(C)c(=O)n2C1CCC(O)NC1=O
• InChI: InChI=1S/C38H46F3N11O5/c1-47(18-21-5-7-22(8-6-21)51-20-25(31(46-51)34(40)41)44-36(54)23-17-43-50-15-4-14-42-35(23)50)26-13-16-49(19-24(26)39)33-29(57-3)11-9-27-32(33)48(2)38(56)52(27)28-10-12-30(53)45-37(28)55/h4,9,11,14-15,17,20-22,24,26,28,30,34,53H,5-8,10,12-13,16,18-19H2,1-3H3,(H,44,54)(H,45,55)
• InChIKey: JDVHTDGFTMSISY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 169.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170086682) is N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc2c(c1N1CCC(N(C)CC3CCC(n4cc(NC(=O)c5cnn6cccnc56)c(C(F)F)n4)CC3)C(F)C1)n(C)c(=O)n2C1CCC(O)NC1=O.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JDVHTDGFTMSISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N11O5/c1-47(18-21-5-7-22(8-6-21)51-20-25(31(46-51)34(40)41)44-36(54)23-17-43-50-15-4-14-42-35(23)50)26-13-16-49(19-24(26)39)33-29(57-3)11-9-27-32(33)48(2)38(56)52(27)28-10-12-30(53)45-37(28)55/h4,9,11,14-15,17,20-22,24,26,28,30,34,53H,5-8,10,12-13,16,18-19H2,1-3H3,(H,44,54)(H,45,55).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 793.85 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[3-fluoro-1-[1-(6-hydroxy-2-oxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).