4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide

C27H28F2N6O2 — CID 146450479

About 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide

4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide (PubChem CID 146450479) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide
• PubChem CID: 146450479
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2c(OC)cc(F)cc2[nH]1
• InChI: InChI=1S/C27H28F2N6O2/c1-14-8-15(10-16(28)9-14)19-13-32-24(27(36)31-2)22(25(19)35-6-4-18(30)5-7-35)26-33-20-11-17(29)12-21(37-3)23(20)34-26/h8-13,18H,4-7,30H2,1-3H3,(H,31,36)(H,33,34)
• InChIKey: TXQQISIPFAYEPW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide (CID 146450479) is 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide is CNC(=O)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2c(OC)cc(F)cc2[nH]1.

What is the InChIKey of 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide?

The InChIKey is TXQQISIPFAYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-14-8-15(10-16(28)9-14)19-13-32-24(27(36)31-2)22(25(19)35-6-4-18(30)5-7-35)26-33-20-11-17(29)12-21(37-3)23(20)34-26/h8-13,18H,4-7,30H2,1-3H3,(H,31,36)(H,33,34).

What are the key properties of 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide?

4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 146450479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).