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

C25H15F4N7 — CID 134362717

IUPAC4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H15F4N7/c1-12-34-22-15(25-32-11-33-35-25)8-14(13-4-6-30-18(9-13)24(28)29)10-20(22)36(12)19-5-7-31-23-17(27)3-2-16(26)21(19)23/h2-11,24H,1H3,(H,32,33,35)
InChIKeyMFFLSLHWVKDGIM-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.95
Rot. Bonds4

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

4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline (PubChem CID 134362717) has the molecular formula C25H15F4N7 and a molecular weight of 489.44 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
PubChem CID134362717
Molecular FormulaC25H15F4N7
Molecular Weight489.44 g/mol
Exact Mass489.13
IUPAC Name4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
SMILESCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H15F4N7/c1-12-34-22-15(25-32-11-33-35-25)8-14(13-4-6-30-18(9-13)24(28)29)10-20(22)36(12)19-5-7-31-23-17(27)3-2-16(26)21(19)23/h2-11,24H,1H3,(H,32,33,35)
InChIKeyMFFLSLHWVKDGIM-UHFFFAOYSA-N
XLogP5.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline (CID 134362717) is 4-[6-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
The InChIKey is MFFLSLHWVKDGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N7/c1-12-34-22-15(25-32-11-33-35-25)8-14(13-4-6-30-18(9-13)24(28)29)10-20(22)36(12)19-5-7-31-23-17(27)3-2-16(26)21(19)23/h2-11,24H,1H3,(H,32,33,35).
What are the key properties of 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline?
4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline has a molecular weight of 489.44 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline is sourced from PubChem (CID 134362717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).