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

C21H18F5N3O5S — CID 90484209

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

acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 90484209) has the molecular formula C21H18F5N3O5S and a molecular weight of 519.45 g/mol. Its IUPAC name is acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 90484209
• Molecular Formula: C21H18F5N3O5S
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.09
• IUPAC Name: acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: CC(=O)O.COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F
• InChI: InChI=1S/C19H14F5N3O3S.C2H4O2/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;1-2(3)4/h2,5-7,9,17H,3-4H2,1H3,(H,26,28,31);1H3,(H,3,4)
• InChIKey: AOPPMZIKCIJIES-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 90484209) is acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CC(=O)O.COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)ccc1OC(F)F.

What is the InChIKey of acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is AOPPMZIKCIJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3S.C2H4O2/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;1-2(3)4/h2,5-7,9,17H,3-4H2,1H3,(H,26,28,31);1H3,(H,3,4).

What are the key properties of acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 519.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 90484209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).