2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol

C21H16ClF2N3O — CID 46205360

IUPAC2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2ccnc(Cl)c2F)c1
InChIInChI=1S/C21H16ClF2N3O/c1-21(2,28)12-3-6-18-17(9-12)26-11-27(18)13-4-5-16(23)15(10-13)14-7-8-25-20(22)19(14)24/h3-11,28H,1-2H3
InChIKeyDKVUQZXJVMWXQI-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.25
Rot. Bonds3

About 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol

2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol (PubChem CID 46205360) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol
PubChem CID46205360
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2ccnc(Cl)c2F)c1
InChIInChI=1S/C21H16ClF2N3O/c1-21(2,28)12-3-6-18-17(9-12)26-11-27(18)13-4-5-16(23)15(10-13)14-7-8-25-20(22)19(14)24/h3-11,28H,1-2H3
InChIKeyDKVUQZXJVMWXQI-UHFFFAOYSA-N
XLogP5.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol (CID 46205360) is 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol is CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2ccnc(Cl)c2F)c1.
What is the InChIKey of 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol?
The InChIKey is DKVUQZXJVMWXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c1-21(2,28)12-3-6-18-17(9-12)26-11-27(18)13-4-5-16(23)15(10-13)14-7-8-25-20(22)19(14)24/h3-11,28H,1-2H3.
What are the key properties of 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol?
2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol has a molecular weight of 399.83 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-chloro-3-fluoro-4-pyridinyl)-4-fluorophenyl]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 46205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).