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

C19H14F5N3O3S — CID 19614214

IUPAC1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F
InChIInChI=1S/C19H14F5N3O3S/c1-29-13-6-8(2-5-12(13)30-17(20)21)11-7-10(19(22,23)24)14-15(25-11)27(9-3-4-9)18(31)26-16(14)28/h2,5-7,9,17H,3-4H2,1H3,(H,26,28,31)
InChIKeyKEBHHFPJFXUAPR-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.08
Rot. Bonds5

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

1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614214) has the molecular formula C19H14F5N3O3S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614214
Molecular FormulaC19H14F5N3O3S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F
InChIInChI=1S/C19H14F5N3O3S/c1-29-13-6-8(2-5-12(13)30-17(20)21)11-7-10(19(22,23)24)14-15(25-11)27(9-3-4-9)18(31)26-16(14)28/h2,5-7,9,17H,3-4H2,1H3,(H,26,28,31)
InChIKeyKEBHHFPJFXUAPR-UHFFFAOYSA-N
XLogP5.08
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614214) is 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F.
What is the InChIKey of 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KEBHHFPJFXUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3S/c1-29-13-6-8(2-5-12(13)30-17(20)21)11-7-10(19(22,23)24)14-15(25-11)27(9-3-4-9)18(31)26-16(14)28/h2,5-7,9,17H,3-4H2,1H3,(H,26,28,31).
What are the key properties of 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 459.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).