[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol

C27H24N4O2 — CID 86281212

IUPAC[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccccc2)c2cccnc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-16-24(17(2)33-31-16)19-13-22(25-23(14-19)29-26(30-25)18-10-11-18)27(32,20-7-4-3-5-8-20)21-9-6-12-28-15-21/h3-9,12-15,18,32H,10-11H2,1-2H3,(H,29,30)
InChIKeyMJTFKNPNWQJOQD-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.39
Rot. Bonds5

About [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol (PubChem CID 86281212) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol
PubChem CID86281212
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccccc2)c2cccnc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-16-24(17(2)33-31-16)19-13-22(25-23(14-19)29-26(30-25)18-10-11-18)27(32,20-7-4-3-5-8-20)21-9-6-12-28-15-21/h3-9,12-15,18,32H,10-11H2,1-2H3,(H,29,30)
InChIKeyMJTFKNPNWQJOQD-UHFFFAOYSA-N
XLogP5.39
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol?
The IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol (CID 86281212) is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol.
What is the SMILES notation for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol?
The canonical SMILES for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol is Cc1noc(C)c1-c1cc(C(O)(c2ccccc2)c2cccnc2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol?
The InChIKey is MJTFKNPNWQJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-16-24(17(2)33-31-16)19-13-22(25-23(14-19)29-26(30-25)18-10-11-18)27(32,20-7-4-3-5-8-20)21-9-6-12-28-15-21/h3-9,12-15,18,32H,10-11H2,1-2H3,(H,29,30).
What are the key properties of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol?
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol has a molecular weight of 436.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol is sourced from PubChem (CID 86281212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).