2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C30H29N5O2 — CID 56961238

IUPAC2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1nccc1-c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C30H29N5O2/c1-35-28(14-15-32-35)23-10-13-26-27(17-23)34-30(33-26)24-11-12-25(31-18-24)22-8-6-21(7-9-22)20-4-2-19(3-5-20)16-29(36)37/h6-15,17-20H,2-5,16H2,1H3,(H,33,34)(H,36,37)
InChIKeyXCOOXAFOBDSUPL-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.44
Rot. Bonds6

About 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56961238) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID56961238
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1nccc1-c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C30H29N5O2/c1-35-28(14-15-32-35)23-10-13-26-27(17-23)34-30(33-26)24-11-12-25(31-18-24)22-8-6-21(7-9-22)20-4-2-19(3-5-20)16-29(36)37/h6-15,17-20H,2-5,16H2,1H3,(H,33,34)(H,36,37)
InChIKeyXCOOXAFOBDSUPL-UHFFFAOYSA-N
XLogP6.44
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56961238) is 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cn1nccc1-c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XCOOXAFOBDSUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-35-28(14-15-32-35)23-10-13-26-27(17-23)34-30(33-26)24-11-12-25(31-18-24)22-8-6-21(7-9-22)20-4-2-19(3-5-20)16-29(36)37/h6-15,17-20H,2-5,16H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 491.60 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[6-(2-methylpyrazol-3-yl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56961238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).