(1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C36H28F3N3O3 — CID 90440787

About (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 90440787) has the molecular formula C36H28F3N3O3 and a molecular weight of 607.63 g/mol. Its IUPAC name is (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 90440787
• Molecular Formula: C36H28F3N3O3
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.21
• IUPAC Name: (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)C(c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3ccc(F)c(F)c3)cc2F)[C@@H]1C(=O)O
• InChI: InChI=1S/C36H28F3N3O3/c1-36(2)32(33(36)35(43)44)34-41-30-17-25(45-19-24-11-9-20-5-3-4-6-29(20)40-24)12-14-31(30)42(34)18-23-8-7-21(15-27(23)38)22-10-13-26(37)28(39)16-22/h3-17,32-33H,18-19H2,1-2H3,(H,43,44)/t32?,33-/m1/s1
• InChIKey: ICZAKIKYQRFGCN-ZHZZGXISSA-N
• XLogP: 8.12
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 90440787) is (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(c2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2ccc(-c3ccc(F)c(F)c3)cc2F)[C@@H]1C(=O)O.

What is the InChIKey of (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is ICZAKIKYQRFGCN-ZHZZGXISSA-N. The full InChI is InChI=1S/C36H28F3N3O3/c1-36(2)32(33(36)35(43)44)34-41-30-17-25(45-19-24-11-9-20-5-3-4-6-29(20)40-24)12-14-31(30)42(34)18-23-8-7-21(15-27(23)38)22-10-13-26(37)28(39)16-22/h3-17,32-33H,18-19H2,1-2H3,(H,43,44)/t32?,33-/m1/s1.

What are the key properties of (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

(1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 607.63 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[1-[[4-(3,4-difluorophenyl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90440787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).