2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid

C35H35FN6O4 — CID 163370755

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CC2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3ccn(C)n3)cc(C(=O)O)cc21
InChIInChI=1S/C35H35FN6O4/c1-41-13-12-30(40-41)27-18-26(35(43)44)19-31-34(27)39-32(42(31)14-15-45-2)17-22-6-9-24(10-7-22)29-4-3-5-33(38-29)46-21-25-11-8-23(20-37)16-28(25)36/h3-5,8,11-13,16,18-19,22,24H,6-7,9-10,14-15,17,21H2,1-2H3,(H,43,44)
InChIKeyYYZQZEFSDWPOPD-UHFFFAOYSA-N
MW622.70 g/mol
LogP6.28
Rot. Bonds11

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 163370755) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid
PubChem CID163370755
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CC2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3ccn(C)n3)cc(C(=O)O)cc21
InChIInChI=1S/C35H35FN6O4/c1-41-13-12-30(40-41)27-18-26(35(43)44)19-31-34(27)39-32(42(31)14-15-45-2)17-22-6-9-24(10-7-22)29-4-3-5-33(38-29)46-21-25-11-8-23(20-37)16-28(25)36/h3-5,8,11-13,16,18-19,22,24H,6-7,9-10,14-15,17,21H2,1-2H3,(H,43,44)
InChIKeyYYZQZEFSDWPOPD-UHFFFAOYSA-N
XLogP6.28
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid (CID 163370755) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid is COCCn1c(CC2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2c(-c3ccn(C)n3)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is YYZQZEFSDWPOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-41-13-12-30(40-41)27-18-26(35(43)44)19-31-34(27)39-32(42(31)14-15-45-2)17-22-6-9-24(10-7-22)29-4-3-5-33(38-29)46-21-25-11-8-23(20-37)16-28(25)36/h3-5,8,11-13,16,18-19,22,24H,6-7,9-10,14-15,17,21H2,1-2H3,(H,43,44).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 622.70 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).