1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C17H12F3N3OS — CID 29090355

IUPAC1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12
InChIInChI=1S/C17H12F3N3OS/c18-9-3-1-8(2-4-9)12-7-11(14(19)20)13-15(21-12)23(10-5-6-10)17(25)22-16(13)24/h1-4,7,10,14H,5-6H2,(H,22,24,25)
InChIKeyXWAKFCFFKVFAAX-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.53
Rot. Bonds3

About 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090355) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090355
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12
InChIInChI=1S/C17H12F3N3OS/c18-9-3-1-8(2-4-9)12-7-11(14(19)20)13-15(21-12)23(10-5-6-10)17(25)22-16(13)24/h1-4,7,10,14H,5-6H2,(H,22,24,25)
InChIKeyXWAKFCFFKVFAAX-UHFFFAOYSA-N
XLogP4.53
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090355) is 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12.
What is the InChIKey of 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XWAKFCFFKVFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c18-9-3-1-8(2-4-9)12-7-11(14(19)20)13-15(21-12)23(10-5-6-10)17(25)22-16(13)24/h1-4,7,10,14H,5-6H2,(H,22,24,25).
What are the key properties of 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 363.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).