2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H29FN6O4 — CID 175283004

About 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175283004) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175283004
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cc(NC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)C3)ccc2F)nc1
• InChI: InChI=1S/C30H29FN6O4/c31-25-5-4-21(12-28(25)41-18-23-3-1-19(13-32)14-33-23)34-22-7-9-36(15-22)17-29-35-26-6-2-20(30(38)39)11-27(26)37(29)16-24-8-10-40-24/h1-6,11-12,14,22,24,34H,7-10,15-18H2,(H,38,39)
• InChIKey: GWWMPEDJXZYKJR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 125.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175283004) is 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cc(NC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)C3)ccc2F)nc1.

What is the InChIKey of 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GWWMPEDJXZYKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c31-25-5-4-21(12-28(25)41-18-23-3-1-19(13-32)14-33-23)34-22-7-9-36(15-22)17-29-35-26-6-2-20(30(38)39)11-27(26)37(29)16-24-8-10-40-24/h1-6,11-12,14,22,24,34H,7-10,15-18H2,(H,38,39).

What are the key properties of 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 556.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[(5-cyano-2-pyridinyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175283004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).