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

C18H18F3N5O2S — CID 29090439

IUPAC7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1
InChIInChI=1S/C18H18F3N5O2S/c1-2-25-8-10(7-22-25)13-6-12(18(19,20)21)14-15(23-13)26(17(29)24-16(14)27)9-11-4-3-5-28-11/h6-8,11H,2-5,9H2,1H3,(H,24,27,29)/t11-/m0/s1
InChIKeyLFQFAYNSRZJLKO-NSHDSACASA-N
MW425.44 g/mol
LogP3.54
Rot. Bonds4

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

7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090439) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090439
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1
InChIInChI=1S/C18H18F3N5O2S/c1-2-25-8-10(7-22-25)13-6-12(18(19,20)21)14-15(23-13)26(17(29)24-16(14)27)9-11-4-3-5-28-11/h6-8,11H,2-5,9H2,1H3,(H,24,27,29)/t11-/m0/s1
InChIKeyLFQFAYNSRZJLKO-NSHDSACASA-N
XLogP3.54
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090434
7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091316
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
1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823570
7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614092
1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091429
1-[(2R)-butan-2-yl]-7-(1-methylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096137
3-cyclopropyl-6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 29091549

Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090439) is 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1.
What is the InChIKey of 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is LFQFAYNSRZJLKO-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-2-25-8-10(7-22-25)13-6-12(18(19,20)21)14-15(23-13)26(17(29)24-16(14)27)9-11-4-3-5-28-11/h6-8,11H,2-5,9H2,1H3,(H,24,27,29)/t11-/m0/s1.
What are the key properties of 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).