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

C34H30FN5O4 — CID 156731212

IUPAC2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2ccn[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H30FN5O4/c1-21-6-7-25(27(35)16-21)20-44-33-5-3-4-28(38-33)23-9-8-22(26(17-23)29-12-13-36-39-29)19-32-37-30-11-10-24(34(41)42)18-31(30)40(32)14-15-43-2/h3-13,16-18H,14-15,19-20H2,1-2H3,(H,36,39)(H,41,42)
InChIKeySUFOJIHDGODSSR-UHFFFAOYSA-N
MW591.64 g/mol
LogP6.45
Rot. Bonds11

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

2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731212) has the molecular formula C34H30FN5O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156731212
Molecular FormulaC34H30FN5O4
Molecular Weight591.64 g/mol
Exact Mass591.23
IUPAC Name2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2ccn[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H30FN5O4/c1-21-6-7-25(27(35)16-21)20-44-33-5-3-4-28(38-33)23-9-8-22(26(17-23)29-12-13-36-39-29)19-32-37-30-11-10-24(34(41)42)18-31(30)40(32)14-15-43-2/h3-13,16-18H,14-15,19-20H2,1-2H3,(H,36,39)(H,41,42)
InChIKeySUFOJIHDGODSSR-UHFFFAOYSA-N
XLogP6.45
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156731212) is 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C)cc4F)n3)cc2-c2ccn[nH]2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is SUFOJIHDGODSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O4/c1-21-6-7-25(27(35)16-21)20-44-33-5-3-4-28(38-33)23-9-8-22(26(17-23)29-12-13-36-39-29)19-32-37-30-11-10-24(34(41)42)18-31(30)40(32)14-15-43-2/h3-13,16-18H,14-15,19-20H2,1-2H3,(H,36,39)(H,41,42).
What are the key properties of 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 591.64 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).