3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone

C30H32F2N4O — CID 164594548

IUPAC3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone
SMILESC=C/C(C)=C\C(Nc1ccc(F)c(-c2ccc3c(C(=C)N/C(C)=C\C)ncn3c2)c1F)=C(C)C.C=C=O
InChIInChI=1S/C28H30F2N4.C2H2O/c1-8-18(5)14-24(17(3)4)33-23-12-11-22(29)26(27(23)30)21-10-13-25-28(31-16-34(25)15-21)20(7)32-19(6)9-2;1-2-3/h8-16,32-33H,1,7H2,2-6H3;1H2/b18-14-,19-9-;
InChIKeyIWJOWPWRDJUKED-GKSJNYASSA-N
MW502.61 g/mol
LogP7.61
Rot. Bonds8

About 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone

3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone (PubChem CID 164594548) has the molecular formula C30H32F2N4O and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone.

Molecular Properties

Compound Name3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone
PubChem CID164594548
Molecular FormulaC30H32F2N4O
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone
SMILESC=C/C(C)=C\C(Nc1ccc(F)c(-c2ccc3c(C(=C)N/C(C)=C\C)ncn3c2)c1F)=C(C)C.C=C=O
InChIInChI=1S/C28H30F2N4.C2H2O/c1-8-18(5)14-24(17(3)4)33-23-12-11-22(29)26(27(23)30)21-10-13-25-28(31-16-34(25)15-21)20(7)32-19(6)9-2;1-2-3/h8-16,32-33H,1,7H2,2-6H3;1H2/b18-14-,19-9-;
InChIKeyIWJOWPWRDJUKED-GKSJNYASSA-N
XLogP7.61
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone with MolForge

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Related Compounds

methyl 6-(3-amino-2,6-difluorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 164593825
1-[6-[3-[3-ethynyl-5-(trifluoromethyl)anilino]-2,6-difluorophenyl]imidazo[1,5-a]pyridin-1-yl]ethanone
CID 164593827
6-[3-[(5-cyano-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594652
6-[2-chloro-3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-6-fluorophenyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 170356769
5-chloro-N-[2,4-difluoro-3-[1-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593757
CID 164594484
CID 164594484
ethyl 6-fluoroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920991
6-[3-[(5-cyano-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
CID 164593981
2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline
CID 164594218
3-[8-(1-aminoethenyl)-1-methyl-2-methylideneimidazo[1,5-a]pyrimidin-3-yl]-2,4-difluoro-N-methylaniline
CID 164593909
1-(4-methyl-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892618
6-bromo-5-fluoro-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594561

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone?
The IUPAC name of 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone (CID 164594548) is 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone.
What is the SMILES notation for 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone?
The canonical SMILES for 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone is C=C/C(C)=C\C(Nc1ccc(F)c(-c2ccc3c(C(=C)N/C(C)=C\C)ncn3c2)c1F)=C(C)C.C=C=O.
What is the InChIKey of 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone?
The InChIKey is IWJOWPWRDJUKED-GKSJNYASSA-N. The full InChI is InChI=1S/C28H30F2N4.C2H2O/c1-8-18(5)14-24(17(3)4)33-23-12-11-22(29)26(27(23)30)21-10-13-25-28(31-16-34(25)15-21)20(7)32-19(6)9-2;1-2-3/h8-16,32-33H,1,7H2,2-6H3;1H2/b18-14-,19-9-;.
What are the key properties of 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone?
3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone has a molecular weight of 502.61 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[[(Z)-but-2-en-2-yl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(4Z)-2,5-dimethylhepta-2,4,6-trien-3-yl]-2,4-difluoroaniline;ethenone is sourced from PubChem (CID 164594548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).