2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C35H30F3N5O4 — CID 156731191

IUPAC2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2cnn(C(F)F)c2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H30F3N5O4/c1-21-6-7-25(28(36)14-21)20-47-33-5-3-4-29(41-33)23-9-8-22(27(15-23)26-18-39-43(19-26)35(37)38)17-32-40-30-11-10-24(34(44)45)16-31(30)42(32)12-13-46-2/h3-11,14-16,18-19,35H,12-13,17,20H2,1-2H3,(H,44,45)
InChIKeyLCDIKCRZIVJHKT-UHFFFAOYSA-N
MW641.65 g/mol
LogP7.32
Rot. Bonds12

About 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731191) has the molecular formula C35H30F3N5O4 and a molecular weight of 641.65 g/mol. Its IUPAC name is 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156731191
Molecular FormulaC35H30F3N5O4
Molecular Weight641.65 g/mol
Exact Mass641.22
IUPAC Name2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2cnn(C(F)F)c2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C35H30F3N5O4/c1-21-6-7-25(28(36)14-21)20-47-33-5-3-4-29(41-33)23-9-8-22(27(15-23)26-18-39-43(19-26)35(37)38)17-32-40-30-11-10-24(34(44)45)16-31(30)42(32)12-13-46-2/h3-11,14-16,18-19,35H,12-13,17,20H2,1-2H3,(H,44,45)
InChIKeyLCDIKCRZIVJHKT-UHFFFAOYSA-N
XLogP7.32
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156731191) is 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2cnn(C(F)F)c2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LCDIKCRZIVJHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O4/c1-21-6-7-25(28(36)14-21)20-47-33-5-3-4-29(41-33)23-9-8-22(27(15-23)26-18-39-43(19-26)35(37)38)17-32-40-30-11-10-24(34(44)45)16-31(30)42(32)12-13-46-2/h3-11,14-16,18-19,35H,12-13,17,20H2,1-2H3,(H,44,45).
What are the key properties of 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 641.65 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).