1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

C28H22F2N6O3 — CID 67185162

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1ncc(/C=C2\C(=O)Nc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc32)[nH]1
InChIInChI=1S/C28H22F2N6O3/c1-16-33-12-19(34-16)11-21-20-6-4-17(10-25(20)35-27(21)38)3-2-8-32-26(37)22-13-31-15-36(28(22)39)14-18-5-7-23(29)24(30)9-18/h2-7,9-13,15H,8,14H2,1H3,(H,32,37)(H,33,34)(H,35,38)/b3-2+,21-11-
InChIKeyJXYACQHZFHPCBH-NXWYYFNJSA-N
MW528.52 g/mol
LogP3.54
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67185162) has the molecular formula C28H22F2N6O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67185162
Molecular FormulaC28H22F2N6O3
Molecular Weight528.52 g/mol
Exact Mass528.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1ncc(/C=C2\C(=O)Nc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc32)[nH]1
InChIInChI=1S/C28H22F2N6O3/c1-16-33-12-19(34-16)11-21-20-6-4-17(10-25(20)35-27(21)38)3-2-8-32-26(37)22-13-31-15-36(28(22)39)14-18-5-7-23(29)24(30)9-18/h2-7,9-13,15H,8,14H2,1H3,(H,32,37)(H,33,34)(H,35,38)/b3-2+,21-11-
InChIKeyJXYACQHZFHPCBH-NXWYYFNJSA-N
XLogP3.54
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 67185162) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is Cc1ncc(/C=C2\C(=O)Nc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc32)[nH]1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is JXYACQHZFHPCBH-NXWYYFNJSA-N. The full InChI is InChI=1S/C28H22F2N6O3/c1-16-33-12-19(34-16)11-21-20-6-4-17(10-25(20)35-27(21)38)3-2-8-32-26(37)22-13-31-15-36(28(22)39)14-18-5-7-23(29)24(30)9-18/h2-7,9-13,15H,8,14H2,1H3,(H,32,37)(H,33,34)(H,35,38)/b3-2+,21-11-.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67185162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).