7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C19H15F4N3O2S — CID 29090434

IUPAC7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H15F4N3O2S/c20-11-5-3-10(4-6-11)14-8-13(19(21,22)23)15-16(24-14)26(18(29)25-17(15)27)9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9H2,(H,25,27,29)/t12-/m0/s1
InChIKeyTTYFHCVEHWBDLG-LBPRGKRZSA-N
MW425.41 g/mol
LogP4.46
Rot. Bonds3

About 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090434) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090434
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC Name7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H15F4N3O2S/c20-11-5-3-10(4-6-11)14-8-13(19(21,22)23)15-16(24-14)26(18(29)25-17(15)27)9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9H2,(H,25,27,29)/t12-/m0/s1
InChIKeyTTYFHCVEHWBDLG-LBPRGKRZSA-N
XLogP4.46
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519
7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090281
7-(furan-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090293
7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823604
1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090240
7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090439
1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091429
7-phenyl-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090839
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091313
1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096139
1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854426

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090434) is 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is TTYFHCVEHWBDLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c20-11-5-3-10(4-6-11)14-8-13(19(21,22)23)15-16(24-14)26(18(29)25-17(15)27)9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9H2,(H,25,27,29)/t12-/m0/s1.
What are the key properties of 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 425.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).