2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

C21H16F3N5O2S — CID 993261

IUPAC2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16F3N5O2S/c1-13-10-18(29(28-13)14-6-3-2-4-7-14)27-19(30)12-32-20-25-15(16-8-5-9-31-16)11-17(26-20)21(22,23)24/h2-11H,12H2,1H3,(H,27,30)
InChIKeyTXDUUWAYDUZIHK-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 993261) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
PubChem CID993261
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16F3N5O2S/c1-13-10-18(29(28-13)14-6-3-2-4-7-14)27-19(30)12-32-20-25-15(16-8-5-9-31-16)11-17(26-20)21(22,23)24/h2-11H,12H2,1H3,(H,27,30)
InChIKeyTXDUUWAYDUZIHK-UHFFFAOYSA-N
XLogP4.98
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 993261) is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The InChIKey is TXDUUWAYDUZIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-13-10-18(29(28-13)14-6-3-2-4-7-14)27-19(30)12-32-20-25-15(16-8-5-9-31-16)11-17(26-20)21(22,23)24/h2-11H,12H2,1H3,(H,27,30).
What are the key properties of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 459.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 993261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).