5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide

C17H24BrF2N3O — CID 170207575

IUPAC5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide
SMILESCc1c(Br)c(C(C)(F)F)nc(N2CCCC(C)(C)CC2)c1C(N)=O
InChIInChI=1S/C17H24BrF2N3O/c1-10-11(14(21)24)15(22-13(12(10)18)17(4,19)20)23-8-5-6-16(2,3)7-9-23/h5-9H2,1-4H3,(H2,21,24)
InChIKeyGSKBYZLVQIXPLJ-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.38
Rot. Bonds3

About 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide

5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide (PubChem CID 170207575) has the molecular formula C17H24BrF2N3O and a molecular weight of 404.30 g/mol. Its IUPAC name is 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide
PubChem CID170207575
Molecular FormulaC17H24BrF2N3O
Molecular Weight404.30 g/mol
Exact Mass403.11
IUPAC Name5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide
SMILESCc1c(Br)c(C(C)(F)F)nc(N2CCCC(C)(C)CC2)c1C(N)=O
InChIInChI=1S/C17H24BrF2N3O/c1-10-11(14(21)24)15(22-13(12(10)18)17(4,19)20)23-8-5-6-16(2,3)7-9-23/h5-9H2,1-4H3,(H2,21,24)
InChIKeyGSKBYZLVQIXPLJ-UHFFFAOYSA-N
XLogP4.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide (CID 170207575) is 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide is Cc1c(Br)c(C(C)(F)F)nc(N2CCCC(C)(C)CC2)c1C(N)=O.
What is the InChIKey of 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide?
The InChIKey is GSKBYZLVQIXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N3O/c1-10-11(14(21)24)15(22-13(12(10)18)17(4,19)20)23-8-5-6-16(2,3)7-9-23/h5-9H2,1-4H3,(H2,21,24).
What are the key properties of 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide?
5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1,1-difluoroethyl)-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 170207575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).