1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C33H29N5O4 — CID 23515572

IUPAC1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H29N5O4/c39-31(36-26-10-4-5-11-27(26)37-32(40)24-7-6-18-34-20-24)22-14-12-21(13-15-22)30-35-28-19-23(33(41)42)16-17-29(28)38(30)25-8-2-1-3-9-25/h4-7,10-20,25H,1-3,8-9H2,(H,36,39)(H,37,40)(H,41,42)
InChIKeyIEWIEXWBIAEKDY-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.81
Rot. Bonds7

About 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515572) has the molecular formula C33H29N5O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515572
Molecular FormulaC33H29N5O4
Molecular Weight559.63 g/mol
Exact Mass559.22
IUPAC Name1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H29N5O4/c39-31(36-26-10-4-5-11-27(26)37-32(40)24-7-6-18-34-20-24)22-14-12-21(13-15-22)30-35-28-19-23(33(41)42)16-17-29(28)38(30)25-8-2-1-3-9-25/h4-7,10-20,25H,1-3,8-9H2,(H,36,39)(H,37,40)(H,41,42)
InChIKeyIEWIEXWBIAEKDY-UHFFFAOYSA-N
XLogP6.81
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515572) is 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is IEWIEXWBIAEKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4/c39-31(36-26-10-4-5-11-27(26)37-32(40)24-7-6-18-34-20-24)22-14-12-21(13-15-22)30-35-28-19-23(33(41)42)16-17-29(28)38(30)25-8-2-1-3-9-25/h4-7,10-20,25H,1-3,8-9H2,(H,36,39)(H,37,40)(H,41,42).
What are the key properties of 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[2-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).