N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide

C26H26F2N6O3 — CID 168988664

About N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 168988664) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
• PubChem CID: 168988664
• Molecular Formula: C26H26F2N6O3
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(CO)n3C)c2N2CC[C@H](N)C2)c1F
• InChI: InChI=1S/C26H26F2N6O3/c1-33-18-7-6-17(25(23(18)32-20(33)13-35)34-11-9-14(29)12-34)31-26(36)15-8-10-30-24(22(15)28)21-16(27)4-3-5-19(21)37-2/h3-8,10,14,35H,9,11-13,29H2,1-2H3,(H,31,36)/t14-/m0/s1
• InChIKey: ADZTWOWQGXVWSP-AWEZNQCLSA-N
• XLogP: 3.20
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide (CID 168988664) is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(CO)n3C)c2N2CC[C@H](N)C2)c1F.

What is the InChIKey of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

The InChIKey is ADZTWOWQGXVWSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-33-18-7-6-17(25(23(18)32-20(33)13-35)34-11-9-14(29)12-34)31-26(36)15-8-10-30-24(22(15)28)21-16(27)4-3-5-19(21)37-2/h3-8,10,14,35H,9,11-13,29H2,1-2H3,(H,31,36)/t14-/m0/s1.

What are the key properties of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide?

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 168988664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).