5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

C25H16F3N7 — CID 134372841

IUPAC5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESCc1c(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccnc1F
InChIInChI=1S/C25H16F3N7/c1-12-15(5-7-30-24(12)28)14-9-16(25-31-11-32-34-25)22-20(10-14)35(13(2)33-22)19-6-8-29-23-18(27)4-3-17(26)21(19)23/h3-11H,1-2H3,(H,31,32,34)
InChIKeyMEYLVYIXNMSLEC-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.45
Rot. Bonds3

About 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (PubChem CID 134372841) has the molecular formula C25H16F3N7 and a molecular weight of 471.45 g/mol. Its IUPAC name is 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.

Molecular Properties

Compound Name5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
PubChem CID134372841
Molecular FormulaC25H16F3N7
Molecular Weight471.45 g/mol
Exact Mass471.14
IUPAC Name5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESCc1c(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccnc1F
InChIInChI=1S/C25H16F3N7/c1-12-15(5-7-30-24(12)28)14-9-16(25-31-11-32-34-25)22-20(10-14)35(13(2)33-22)19-6-8-29-23-18(27)4-3-17(26)21(19)23/h3-11H,1-2H3,(H,31,32,34)
InChIKeyMEYLVYIXNMSLEC-UHFFFAOYSA-N
XLogP5.45
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.45
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 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The IUPAC name of 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (CID 134372841) is 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.
What is the SMILES notation for 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The canonical SMILES for 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is Cc1c(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccnc1F.
What is the InChIKey of 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The InChIKey is MEYLVYIXNMSLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N7/c1-12-15(5-7-30-24(12)28)14-9-16(25-31-11-32-34-25)22-20(10-14)35(13(2)33-22)19-6-8-29-23-18(27)4-3-17(26)21(19)23/h3-11H,1-2H3,(H,31,32,34).
What are the key properties of 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline has a molecular weight of 471.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-[6-(2-fluoro-3-methyl-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is sourced from PubChem (CID 134372841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).