4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline

C24H14ClF2N7 — CID 134372827

IUPAC4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C24H14ClF2N7/c1-12-32-22-15(24-30-11-31-33-24)8-14(13-4-6-28-20(25)10-13)9-19(22)34(12)18-5-7-29-23-17(27)3-2-16(26)21(18)23/h2-11H,1H3,(H,30,31,33)
InChIKeyQCSBWICWLKTERT-UHFFFAOYSA-N
MW473.87 g/mol
LogP5.66
Rot. Bonds3

About 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline

4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline (PubChem CID 134372827) has the molecular formula C24H14ClF2N7 and a molecular weight of 473.87 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline.

Molecular Properties

Compound Name4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
PubChem CID134372827
Molecular FormulaC24H14ClF2N7
Molecular Weight473.87 g/mol
Exact Mass473.10
IUPAC Name4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C24H14ClF2N7/c1-12-32-22-15(24-30-11-31-33-24)8-14(13-4-6-28-20(25)10-13)9-19(22)34(12)18-5-7-29-23-17(27)3-2-16(26)21(18)23/h2-11H,1H3,(H,30,31,33)
InChIKeyQCSBWICWLKTERT-UHFFFAOYSA-N
XLogP5.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.87
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
The IUPAC name of 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline (CID 134372827) is 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline.
What is the SMILES notation for 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
The canonical SMILES for 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline is Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
The InChIKey is QCSBWICWLKTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N7/c1-12-32-22-15(24-30-11-31-33-24)8-14(13-4-6-28-20(25)10-13)9-19(22)34(12)18-5-7-29-23-17(27)3-2-16(26)21(18)23/h2-11H,1H3,(H,30,31,33).
What are the key properties of 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline has a molecular weight of 473.87 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline is sourced from PubChem (CID 134372827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).