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

C26H24F3N5O2S — CID 174269244

IUPAC2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSCc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(C=NC(F)(F)F)=CN)cc23)c1
InChIInChI=1S/C26H24F3N5O2S/c1-33-12-20(16-6-4-5-15(7-16)14-37-3)18(9-23(33)35)21-13-34(2)25(36)24-19(21)8-22(32-24)17(10-30)11-31-26(27,28)29/h4-13,32H,14,30H2,1-3H3
InChIKeyZEVXJTSYVRZRPZ-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.65
Rot. Bonds6

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

2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174269244) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID174269244
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSCc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(C=NC(F)(F)F)=CN)cc23)c1
InChIInChI=1S/C26H24F3N5O2S/c1-33-12-20(16-6-4-5-15(7-16)14-37-3)18(9-23(33)35)21-13-34(2)25(36)24-19(21)8-22(32-24)17(10-30)11-31-26(27,28)29/h4-13,32H,14,30H2,1-3H3
InChIKeyZEVXJTSYVRZRPZ-UHFFFAOYSA-N
XLogP4.65
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 174269244) is 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CSCc1cccc(-c2cn(C)c(=O)cc2-c2cn(C)c(=O)c3[nH]c(C(C=NC(F)(F)F)=CN)cc23)c1.
What is the InChIKey of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZEVXJTSYVRZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-33-12-20(16-6-4-5-15(7-16)14-37-3)18(9-23(33)35)21-13-34(2)25(36)24-19(21)8-22(32-24)17(10-30)11-31-26(27,28)29/h4-13,32H,14,30H2,1-3H3.
What are the key properties of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 527.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-methyl-4-[1-methyl-5-[3-(methylsulfanylmethyl)phenyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174269244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).