2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid

C25H25FN6O2 — CID 142541602

About 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid

2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 142541602) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 142541602
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: C=C[C@H]1CC[C@H](C)N1c1ccc(-c2nc3c(F)c(C(=O)O)ccc3n2Cc2ccn(C)n2)cn1
• InChI: InChI=1S/C25H25FN6O2/c1-4-18-7-5-15(2)32(18)21-10-6-16(13-27-21)24-28-23-20(9-8-19(22(23)26)25(33)34)31(24)14-17-11-12-30(3)29-17/h4,6,8-13,15,18H,1,5,7,14H2,2-3H3,(H,33,34)/t15-,18-/m0/s1
• InChIKey: MLCAYQUWYNMODZ-YJBOKZPZSA-N
• XLogP: 4.26
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 142541602) is 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid is C=C[C@H]1CC[C@H](C)N1c1ccc(-c2nc3c(F)c(C(=O)O)ccc3n2Cc2ccn(C)n2)cn1.

What is the InChIKey of 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MLCAYQUWYNMODZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-4-18-7-5-15(2)32(18)21-10-6-16(13-27-21)24-28-23-20(9-8-19(22(23)26)25(33)34)31(24)14-17-11-12-30(3)29-17/h4,6,8-13,15,18H,1,5,7,14H2,2-3H3,(H,33,34)/t15-,18-/m0/s1.

What are the key properties of 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142541602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).