2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C24H20F3N5O2 — CID 171828115

IUPAC2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(F)(F)F)cc23)cc1=O
InChIInChI=1S/C24H20F3N5O2/c1-31-12-18(14-6-4-3-5-7-14)16(9-21(31)33)19-13-32(2)23(34)22-17(19)8-20(30-22)15(10-28)11-29-24(25,26)27/h3-13,30H,28H2,1-2H3/b15-10+,29-11+
InChIKeyVGDFYASEZAYZPN-MNUOPMLBSA-N
MW467.45 g/mol
LogP3.79
Rot. Bonds4

About 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one

2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171828115) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171828115
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(F)(F)F)cc23)cc1=O
InChIInChI=1S/C24H20F3N5O2/c1-31-12-18(14-6-4-3-5-7-14)16(9-21(31)33)19-13-32(2)23(34)22-17(19)8-20(30-22)15(10-28)11-29-24(25,26)27/h3-13,30H,28H2,1-2H3/b15-10+,29-11+
InChIKeyVGDFYASEZAYZPN-MNUOPMLBSA-N
XLogP3.79
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171828115) is 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C(F)(F)F)cc23)cc1=O.
What is the InChIKey of 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VGDFYASEZAYZPN-MNUOPMLBSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-31-12-18(14-6-4-3-5-7-14)16(9-21(31)33)19-13-32(2)23(34)22-17(19)8-20(30-22)15(10-28)11-29-24(25,26)27/h3-13,30H,28H2,1-2H3/b15-10+,29-11+.
What are the key properties of 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 467.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).