1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone

C25H16F4N4O — CID 163595032

IUPAC1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
SMILESCC(=O)c1cc(-c2ccnc(C(F)F)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H16F4N4O/c1-12(34)16-9-15(14-5-7-30-19(10-14)25(28)29)11-21-23(16)32-13(2)33(21)20-6-8-31-24-18(27)4-3-17(26)22(20)24/h3-11,25H,1-2H3
InChIKeyGSRWQNRHEYMQIL-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.36
Rot. Bonds4

About 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone

1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone (PubChem CID 163595032) has the molecular formula C25H16F4N4O and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
PubChem CID163595032
Molecular FormulaC25H16F4N4O
Molecular Weight464.42 g/mol
Exact Mass464.13
IUPAC Name1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone
SMILESCC(=O)c1cc(-c2ccnc(C(F)F)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H16F4N4O/c1-12(34)16-9-15(14-5-7-30-19(10-14)25(28)29)11-21-23(16)32-13(2)33(21)20-6-8-31-24-18(27)4-3-17(26)22(20)24/h3-11,25H,1-2H3
InChIKeyGSRWQNRHEYMQIL-UHFFFAOYSA-N
XLogP6.36
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone?
The IUPAC name of 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone (CID 163595032) is 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone?
The canonical SMILES for 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone is CC(=O)c1cc(-c2ccnc(C(F)F)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone?
The InChIKey is GSRWQNRHEYMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O/c1-12(34)16-9-15(14-5-7-30-19(10-14)25(28)29)11-21-23(16)32-13(2)33(21)20-6-8-31-24-18(27)4-3-17(26)22(20)24/h3-11,25H,1-2H3.
What are the key properties of 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone?
1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone has a molecular weight of 464.42 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(difluoromethyl)-4-pyridinyl]-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazol-4-yl]ethanone is sourced from PubChem (CID 163595032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).