(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane

C24H31F3N4O2 — CID 142331831

IUPAC(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane
SMILESC/C=C(/F)C(=O)N/C(C)=C/Nc1nc(=O)cc2n1C(c1ccc(F)cc1F)CC2.CC.CC
InChIInChI=1S/C20H19F3N4O2.2C2H6/c1-3-15(22)19(29)25-11(2)10-24-20-26-18(28)9-13-5-7-17(27(13)20)14-6-4-12(21)8-16(14)23;2*1-2/h3-4,6,8-10,17H,5,7H2,1-2H3,(H,25,29)(H,24,26,28);2*1-2H3/b11-10+,15-3+;;
InChIKeyQQZLRRJEPCTNBN-NHIHMLEUSA-N
MW464.53 g/mol
LogP5.37
Rot. Bonds5

About (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane

(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane (PubChem CID 142331831) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane.

Molecular Properties

Compound Name(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane
PubChem CID142331831
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane
SMILESC/C=C(/F)C(=O)N/C(C)=C/Nc1nc(=O)cc2n1C(c1ccc(F)cc1F)CC2.CC.CC
InChIInChI=1S/C20H19F3N4O2.2C2H6/c1-3-15(22)19(29)25-11(2)10-24-20-26-18(28)9-13-5-7-17(27(13)20)14-6-4-12(21)8-16(14)23;2*1-2/h3-4,6,8-10,17H,5,7H2,1-2H3,(H,25,29)(H,24,26,28);2*1-2H3/b11-10+,15-3+;;
InChIKeyQQZLRRJEPCTNBN-NHIHMLEUSA-N
XLogP5.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane with MolForge

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Related Compounds

7-(2,4-difluorophenyl)-1-[(6-ethoxy-5-fluoro-2-methyl-3-pyridinyl)amino]-4-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421227
2-(2-acetylcyclobutyl)-5-(2,4-difluorophenyl)benzoic acid
CID 143924836
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
2,4-difluoro-1-(3-methylidenecyclopentyl)benzene;ethane;formic acid
CID 143445784
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
methyl N-[[2-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamate
CID 170345670
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropane-1-carboxamide
CID 98848072
1-(2,4-difluorobenzoyl)-4,4-dimethyl-2-(6-tricyclo[5.2.1.03,9]decanyl)diazetidin-3-one
CID 70891983
2-[2-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 24712216
1-[(2S)-2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7418795
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
(4S)-4-(2,4-difluorophenyl)-2-methylcyclohex-2-en-1-one
CID 950685

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane?
The IUPAC name of (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane (CID 142331831) is (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane.
What is the SMILES notation for (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane?
The canonical SMILES for (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane is C/C=C(/F)C(=O)N/C(C)=C/Nc1nc(=O)cc2n1C(c1ccc(F)cc1F)CC2.CC.CC.
What is the InChIKey of (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane?
The InChIKey is QQZLRRJEPCTNBN-NHIHMLEUSA-N. The full InChI is InChI=1S/C20H19F3N4O2.2C2H6/c1-3-15(22)19(29)25-11(2)10-24-20-26-18(28)9-13-5-7-17(27(13)20)14-6-4-12(21)8-16(14)23;2*1-2/h3-4,6,8-10,17H,5,7H2,1-2H3,(H,25,29)(H,24,26,28);2*1-2H3/b11-10+,15-3+;;.
What are the key properties of (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane?
(E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane has a molecular weight of 464.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-[[7-(2,4-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-1-yl]amino]prop-1-en-2-yl]-2-fluorobut-2-enamide;ethane is sourced from PubChem (CID 142331831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).