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

C25H22F3N5O2 — CID 174269326

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

2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174269326) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 174269326
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: CCn1cc(-c2cc(=O)n(C)cc2-c2ccccc2)c2cc(C(C=NC(F)(F)F)=CN)[nH]c2c1=O
• InChI: InChI=1S/C25H22F3N5O2/c1-3-33-14-20(17-10-22(34)32(2)13-19(17)15-7-5-4-6-8-15)18-9-21(31-23(18)24(33)35)16(11-29)12-30-25(26,27)28/h4-14,31H,3,29H2,1-2H3
• InChIKey: RKZDPIDYBOJQLF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 98.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-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-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 174269326) is 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-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-ethyl-4-(1-methyl-2-oxo-5-phenyl-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-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one is CCn1cc(-c2cc(=O)n(C)cc2-c2ccccc2)c2cc(C(C=NC(F)(F)F)=CN)[nH]c2c1=O.

What is the InChIKey of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is RKZDPIDYBOJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-3-33-14-20(17-10-22(34)32(2)13-19(17)15-7-5-4-6-8-15)18-9-21(31-23(18)24(33)35)16(11-29)12-30-25(26,27)28/h4-14,31H,3,29H2,1-2H3.

What are the key properties of 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 481.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-6-ethyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).