1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone

C18H24F2N4O — CID 176694344

IUPAC1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone
SMILESC/N=C/C(=C\N)c1cnc(N2CCCC(F)(F)CC2)c(C(C)=O)c1C
InChIInChI=1S/C18H24F2N4O/c1-12-15(14(9-21)10-22-3)11-23-17(16(12)13(2)25)24-7-4-5-18(19,20)6-8-24/h9-11H,4-8,21H2,1-3H3/b14-9+,22-10+
InChIKeyCCKBYJUXHWIESF-ZBXXKPPZSA-N
MW350.41 g/mol
LogP3.22
Rot. Bonds4

About 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone

1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone (PubChem CID 176694344) has the molecular formula C18H24F2N4O and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone
PubChem CID176694344
Molecular FormulaC18H24F2N4O
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone
SMILESC/N=C/C(=C\N)c1cnc(N2CCCC(F)(F)CC2)c(C(C)=O)c1C
InChIInChI=1S/C18H24F2N4O/c1-12-15(14(9-21)10-22-3)11-23-17(16(12)13(2)25)24-7-4-5-18(19,20)6-8-24/h9-11H,4-8,21H2,1-3H3/b14-9+,22-10+
InChIKeyCCKBYJUXHWIESF-ZBXXKPPZSA-N
XLogP3.22
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate
CID 176694033
5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen
CID 176694594
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
2-(4,4-difluoroazepan-1-yl)-5-(fluoromethyl)-4-methylpyridine-3-carboxamide
CID 176694729
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
CID 169123746
[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
CID 169123878
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169123805
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone (CID 176694344) is 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone is C/N=C/C(=C\N)c1cnc(N2CCCC(F)(F)CC2)c(C(C)=O)c1C.
What is the InChIKey of 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone?
The InChIKey is CCKBYJUXHWIESF-ZBXXKPPZSA-N. The full InChI is InChI=1S/C18H24F2N4O/c1-12-15(14(9-21)10-22-3)11-23-17(16(12)13(2)25)24-7-4-5-18(19,20)6-8-24/h9-11H,4-8,21H2,1-3H3/b14-9+,22-10+.
What are the key properties of 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone?
1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone has a molecular weight of 350.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 176694344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).