2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H26F3N5O4 — CID 166114293

About 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166114293) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166114293
• Molecular Formula: C30H26F3N5O4
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2nc(N3CC[C@@H](Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C30H26F3N5O4/c31-21-2-4-27(35-24(21)16-42-26-3-1-17(13-34)9-22(26)32)37-7-5-18(14-37)10-28-36-29-23(33)11-19(30(39)40)12-25(29)38(28)15-20-6-8-41-20/h1-4,9,11-12,18,20H,5-8,10,14-16H2,(H,39,40)/t18-,20-/m0/s1
• InChIKey: AHIWXZQYLIWXIG-ICSRJNTNSA-N
• XLogP: 4.86
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166114293) is 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2nc(N3CC[C@@H](Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1.

What is the InChIKey of 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is AHIWXZQYLIWXIG-ICSRJNTNSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c31-21-2-4-27(35-24(21)16-42-26-3-1-17(13-34)9-22(26)32)37-7-5-18(14-37)10-28-36-29-23(33)11-19(30(39)40)12-25(29)38(28)15-20-6-8-41-20/h1-4,9,11-12,18,20H,5-8,10,14-16H2,(H,39,40)/t18-,20-/m0/s1.

What are the key properties of 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 577.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).