1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C18H12F5N3O2S — CID 19614169

IUPAC1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H12F5N3O2S/c19-16(20)28-10-5-1-8(2-6-10)12-7-11(18(21,22)23)13-14(24-12)26(9-3-4-9)17(29)25-15(13)27/h1-2,5-7,9,16H,3-4H2,(H,25,27,29)
InChIKeyKCLLGGXTQLTPIS-UHFFFAOYSA-N
MW429.37 g/mol
LogP5.08
Rot. Bonds4

About 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614169) has the molecular formula C18H12F5N3O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614169
Molecular FormulaC18H12F5N3O2S
Molecular Weight429.37 g/mol
Exact Mass429.06
IUPAC Name1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H12F5N3O2S/c19-16(20)28-10-5-1-8(2-6-10)12-7-11(18(21,22)23)13-14(24-12)26(9-3-4-9)17(29)25-15(13)27/h1-2,5-7,9,16H,3-4H2,(H,25,27,29)
InChIKeyKCLLGGXTQLTPIS-UHFFFAOYSA-N
XLogP5.08
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614169) is 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KCLLGGXTQLTPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O2S/c19-16(20)28-10-5-1-8(2-6-10)12-7-11(18(21,22)23)13-14(24-12)26(9-3-4-9)17(29)25-15(13)27/h1-2,5-7,9,16H,3-4H2,(H,25,27,29).
What are the key properties of 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 429.37 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).