5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline

C25H17F2N7 — CID 134372993

IUPAC5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline
SMILESCc1nc(-c2cc(-c3ccncc3)cc3c2nc(C)n3-c2ccnc3c(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H17F2N7/c1-13-30-25(33-32-13)17-11-16(15-5-8-28-9-6-15)12-21-23(17)31-14(2)34(21)20-7-10-29-24-19(27)4-3-18(26)22(20)24/h3-12H,1-2H3,(H,30,32,33)
InChIKeyDMARIDHULCJCQC-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.32
Rot. Bonds3

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

5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline (PubChem CID 134372993) has the molecular formula C25H17F2N7 and a molecular weight of 453.46 g/mol. Its IUPAC name is 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline.

Molecular Properties

Compound Name5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline
PubChem CID134372993
Molecular FormulaC25H17F2N7
Molecular Weight453.46 g/mol
Exact Mass453.15
IUPAC Name5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline
SMILESCc1nc(-c2cc(-c3ccncc3)cc3c2nc(C)n3-c2ccnc3c(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C25H17F2N7/c1-13-30-25(33-32-13)17-11-16(15-5-8-28-9-6-15)12-21-23(17)31-14(2)34(21)20-7-10-29-24-19(27)4-3-18(26)22(20)24/h3-12H,1-2H3,(H,30,32,33)
InChIKeyDMARIDHULCJCQC-UHFFFAOYSA-N
XLogP5.32
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline?
The IUPAC name of 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline (CID 134372993) is 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline.
What is the SMILES notation for 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline?
The canonical SMILES for 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline is Cc1nc(-c2cc(-c3ccncc3)cc3c2nc(C)n3-c2ccnc3c(F)ccc(F)c23)n[nH]1.
What is the InChIKey of 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline?
The InChIKey is DMARIDHULCJCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7/c1-13-30-25(33-32-13)17-11-16(15-5-8-28-9-6-15)12-21-23(17)31-14(2)34(21)20-7-10-29-24-19(27)4-3-18(26)22(20)24/h3-12H,1-2H3,(H,30,32,33).
What are the key properties of 5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline?
5,8-difluoro-4-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline has a molecular weight of 453.46 g/mol, XLogP of 5.32, 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-[2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]quinoline is sourced from PubChem (CID 134372993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).