N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide

C27H28F2N6O2 — CID 168988755

About N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide

N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 168988755) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
• PubChem CID: 168988755
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC(N)CC2)c1F
• InChI: InChI=1S/C27H28F2N6O2/c1-15-32-24-20(34(15)2)8-7-19(26(24)35-13-10-16(30)11-14-35)33-27(36)17-9-12-31-25(23(17)29)22-18(28)5-4-6-21(22)37-3/h4-9,12,16H,10-11,13-14,30H2,1-3H3,(H,33,36)
• InChIKey: DQBRGFWSEJASHL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide (CID 168988755) is N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC(N)CC2)c1F.

What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The InChIKey is DQBRGFWSEJASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15-32-24-20(34(15)2)8-7-19(26(24)35-13-10-16(30)11-14-35)33-27(36)17-9-12-31-25(23(17)29)22-18(28)5-4-6-21(22)37-3/h4-9,12,16H,10-11,13-14,30H2,1-3H3,(H,33,36).

What are the key properties of N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 168988755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).