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

C16H16F3N5OS — CID 51854415

IUPAC1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H16F3N5OS/c1-4-8(2)24-13-12(14(25)21-15(24)26)9(16(17,18)19)7-11(20-13)10-5-6-23(3)22-10/h5-8H,4H2,1-3H3,(H,21,25,26)/t8-/m0/s1
InChIKeyNVGXNEGZOWHXLU-QMMMGPOBSA-N
MW383.40 g/mol
LogP3.84
Rot. Bonds3

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

1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 51854415) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID51854415
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H16F3N5OS/c1-4-8(2)24-13-12(14(25)21-15(24)26)9(16(17,18)19)7-11(20-13)10-5-6-23(3)22-10/h5-8H,4H2,1-3H3,(H,21,25,26)/t8-/m0/s1
InChIKeyNVGXNEGZOWHXLU-QMMMGPOBSA-N
XLogP3.84
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090374
1-[(2R)-butan-2-yl]-7-(1-methylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096137
1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854426
7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823560
1-[(2R)-butan-2-yl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090549
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-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823570
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096239
1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44823590
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090538
1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614072
7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090271

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 51854415) is 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NVGXNEGZOWHXLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-4-8(2)24-13-12(14(25)21-15(24)26)9(16(17,18)19)7-11(20-13)10-5-6-23(3)22-10/h5-8H,4H2,1-3H3,(H,21,25,26)/t8-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51854415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).