1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C17H19F2N5OS — CID 29096239

IUPAC1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21
InChIInChI=1S/C17H19F2N5OS/c1-5-8(2)24-15-13(16(25)21-17(24)26)10(14(18)19)6-12(20-15)11-7-23(4)22-9(11)3/h6-8,14H,5H2,1-4H3,(H,21,25,26)/t8-/m0/s1
InChIKeyZJHOTIVHQUYFHT-QMMMGPOBSA-N
MW379.44 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29096239) has the molecular formula C17H19F2N5OS and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29096239
Molecular FormulaC17H19F2N5OS
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21
InChIInChI=1S/C17H19F2N5OS/c1-5-8(2)24-15-13(16(25)21-17(24)26)10(14(18)19)6-12(20-15)11-7-23(4)22-9(11)3/h6-8,14H,5H2,1-4H3,(H,21,25,26)/t8-/m0/s1
InChIKeyZJHOTIVHQUYFHT-QMMMGPOBSA-N
XLogP4.07
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29096239) is 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZJHOTIVHQUYFHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H19F2N5OS/c1-5-8(2)24-15-13(16(25)21-17(24)26)10(14(18)19)6-12(20-15)11-7-23(4)22-9(11)3/h6-8,14H,5H2,1-4H3,(H,21,25,26)/t8-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 379.44 g/mol, XLogP of 4.07, 4 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]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29096239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).