5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C21H19F2N5OS — CID 44823655

IUPAC5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)c(C)n1
InChIInChI=1S/C21H19F2N5OS/c1-4-27-10-14(12(3)26-27)15-9-13(18(22)23)17-19(24-15)28(21(30)25-20(17)29)16-8-6-5-7-11(16)2/h5-10,18H,4H2,1-3H3,(H,25,29,30)
InChIKeyBECLFRUUJFAGCN-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.88
Rot. Bonds4

About 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823655) has the molecular formula C21H19F2N5OS and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID44823655
Molecular FormulaC21H19F2N5OS
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Name5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)c(C)n1
InChIInChI=1S/C21H19F2N5OS/c1-4-27-10-14(12(3)26-27)15-9-13(18(22)23)17-19(24-15)28(21(30)25-20(17)29)16-8-6-5-7-11(16)2/h5-10,18H,4H2,1-3H3,(H,25,29,30)
InChIKeyBECLFRUUJFAGCN-UHFFFAOYSA-N
XLogP4.88
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.88
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

5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096285
7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614092
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096239
4-(difluoromethyl)-6-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine
CID 29096093
7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614158
1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090349
1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090540
7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090102
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090749
5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090805
5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091431
1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090374

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 44823655) is 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)c(C)n1.
What is the InChIKey of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BECLFRUUJFAGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5OS/c1-4-27-10-14(12(3)26-27)15-9-13(18(22)23)17-19(24-15)28(21(30)25-20(17)29)16-8-6-5-7-11(16)2/h5-10,18H,4H2,1-3H3,(H,25,29,30).
What are the key properties of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 427.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).