(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one

C15H20F2N2O2 — CID 158639346

IUPAC(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one
SMILESCOc1cc(C)cc(NCCCC(=O)/C=C/C(C)(F)F)n1
InChIInChI=1S/C15H20F2N2O2/c1-11-9-13(19-14(10-11)21-3)18-8-4-5-12(20)6-7-15(2,16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b7-6+
InChIKeyIAEGZVZMKXICMI-VOTSOKGWSA-N
MW298.33 g/mol
LogP3.37
Rot. Bonds8

About (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one

(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one (PubChem CID 158639346) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one.

Molecular Properties

Compound Name(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one
PubChem CID158639346
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one
SMILESCOc1cc(C)cc(NCCCC(=O)/C=C/C(C)(F)F)n1
InChIInChI=1S/C15H20F2N2O2/c1-11-9-13(19-14(10-11)21-3)18-8-4-5-12(20)6-7-15(2,16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b7-6+
InChIKeyIAEGZVZMKXICMI-VOTSOKGWSA-N
XLogP3.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(2-ethoxy-4-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
CID 157312807
N-cyclopropyl-3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]propanamide
CID 79394556
4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]butanamide
CID 112636843
4,4-difluoropent-2-enoyl-[2-[(2-methoxy-4-pyridinyl)amino]ethyl]azanium
CID 152897798
2-[(6-methoxy-2-methylpyrimidin-4-yl)amino]ethanol
CID 66325251
6-methoxy-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106431054
6-methoxy-2-methyl-N-octylpyrimidin-4-amine
CID 113337456
ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 106767911
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
CID 112634346
3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427635

Frequently Asked Questions

What is the IUPAC name of (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one?
The IUPAC name of (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one (CID 158639346) is (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one.
What is the SMILES notation for (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one?
The canonical SMILES for (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one is COc1cc(C)cc(NCCCC(=O)/C=C/C(C)(F)F)n1.
What is the InChIKey of (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one?
The InChIKey is IAEGZVZMKXICMI-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-11-9-13(19-14(10-11)21-3)18-8-4-5-12(20)6-7-15(2,16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one?
(E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one has a molecular weight of 298.33 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-difluoro-1-[(6-methoxy-4-methyl-2-pyridinyl)amino]oct-5-en-4-one is sourced from PubChem (CID 158639346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).