2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid

C33H25F3N4O4 — CID 166089851

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089851) has the molecular formula C33H25F3N4O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089851
• Molecular Formula: C33H25F3N4O4
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.18
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: C[C@@H]1COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H25F3N4O4/c1-18-15-43-17-30(18)40-29-11-20(33(41)42)7-8-28(29)38-31(40)12-22-10-26(36)23(13-25(22)35)27-3-2-4-32(39-27)44-16-21-6-5-19(14-37)9-24(21)34/h2-11,13,18,30H,12,15-17H2,1H3,(H,41,42)/t18-,30-/m1/s1
• InChIKey: NLUPEDWTOXSFJR-VPTFNQTCSA-N
• XLogP: 6.46
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089851) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid is C[C@@H]1COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is NLUPEDWTOXSFJR-VPTFNQTCSA-N. The full InChI is InChI=1S/C33H25F3N4O4/c1-18-15-43-17-30(18)40-29-11-20(33(41)42)7-8-28(29)38-31(40)12-22-10-26(36)23(13-25(22)35)27-3-2-4-32(39-27)44-16-21-6-5-19(14-37)9-24(21)34/h2-11,13,18,30H,12,15-17H2,1H3,(H,41,42)/t18-,30-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 598.58 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).