6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one

C23H19F5N4O — CID 174240651

About 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one

6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 174240651) has the molecular formula C23H19F5N4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 174240651
• Molecular Formula: C23H19F5N4O
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.15
• IUPAC Name: 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one
• SMILES: C#CC(/N=c1\ncn(C)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C23H19F5N4O/c1-4-17(14-6-5-7-16(13(14)2)23(26,27)28)30-20-15-11-32(22(8-9-22)21(24)25)19(33)10-18(15)31(3)12-29-20/h1,5-7,10-12,17,21H,8-9H2,2-3H3/b30-20-
• InChIKey: QUJGPHBPXHQZPV-COEJQBHMSA-N
• XLogP: 4.09
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one (CID 174240651) is 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one is C#CC(/N=c1\ncn(C)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)(F)F)c1C.

What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is QUJGPHBPXHQZPV-COEJQBHMSA-N. The full InChI is InChI=1S/C23H19F5N4O/c1-4-17(14-6-5-7-16(13(14)2)23(26,27)28)30-20-15-11-32(22(8-9-22)21(24)25)19(33)10-18(15)31(3)12-29-20/h1,5-7,10-12,17,21H,8-9H2,2-3H3/b30-20-.

What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one?

6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 462.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 174240651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).