2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H27FN4O4 — CID 155448152

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1cc(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)ccc1-c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C33H27FN4O4/c1-20-13-21(15-31-36-29-10-8-23(33(39)40)16-30(29)38(31)18-25-11-12-41-25)6-9-26(20)28-3-2-4-32(37-28)42-19-24-7-5-22(17-35)14-27(24)34/h2-10,13-14,16,25H,11-12,15,18-19H2,1H3,(H,39,40)
InChIKeyAHNWKZGQCCULJE-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.07
Rot. Bonds9

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155448152) has the molecular formula C33H27FN4O4 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID155448152
Molecular FormulaC33H27FN4O4
Molecular Weight562.60 g/mol
Exact Mass562.20
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1cc(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)ccc1-c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C33H27FN4O4/c1-20-13-21(15-31-36-29-10-8-23(33(39)40)16-30(29)38(31)18-25-11-12-41-25)6-9-26(20)28-3-2-4-32(37-28)42-19-24-7-5-22(17-35)14-27(24)34/h2-10,13-14,16,25H,11-12,15,18-19H2,1H3,(H,39,40)
InChIKeyAHNWKZGQCCULJE-UHFFFAOYSA-N
XLogP6.07
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155448152) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)ccc1-c1cccc(OCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is AHNWKZGQCCULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O4/c1-20-13-21(15-31-36-29-10-8-23(33(39)40)16-30(29)38(31)18-25-11-12-41-25)6-9-26(20)28-3-2-4-32(37-28)42-19-24-7-5-22(17-35)14-27(24)34/h2-10,13-14,16,25H,11-12,15,18-19H2,1H3,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 562.60 g/mol, XLogP of 6.07, 9 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]-3-methylphenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155448152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).