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

C17H16F3N5O2S — CID 29090281

IUPAC7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1
InChIInChI=1S/C17H16F3N5O2S/c1-24-7-9(6-21-24)12-5-11(17(18,19)20)13-14(22-12)25(16(28)23-15(13)26)8-10-3-2-4-27-10/h5-7,10H,2-4,8H2,1H3,(H,23,26,28)/t10-/m0/s1
InChIKeyADGJMFQDQXBBDL-JTQLQIEISA-N
MW411.41 g/mol
LogP3.05
Rot. Bonds3

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

7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090281) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090281
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1
InChIInChI=1S/C17H16F3N5O2S/c1-24-7-9(6-21-24)12-5-11(17(18,19)20)13-14(22-12)25(16(28)23-15(13)26)8-10-3-2-4-27-10/h5-7,10H,2-4,8H2,1H3,(H,23,26,28)/t10-/m0/s1
InChIKeyADGJMFQDQXBBDL-JTQLQIEISA-N
XLogP3.05
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-(1-methylpyrazol-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-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090281) is 7-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ADGJMFQDQXBBDL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-24-7-9(6-21-24)12-5-11(17(18,19)20)13-14(22-12)25(16(28)23-15(13)26)8-10-3-2-4-27-10/h5-7,10H,2-4,8H2,1H3,(H,23,26,28)/t10-/m0/s1.
What are the key properties of 7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 411.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).