N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

C20H22F3N5O2S — CID 3148158

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIInChI=1S/C20H22F3N5O2S/c1-3-28-13(2)14(12-25-28)11-24-18(29)7-5-9-31-19-26-15(16-6-4-8-30-16)10-17(27-19)20(21,22)23/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,24,29)
InChIKeyUNWZPQQFRCLQDE-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.47
Rot. Bonds9

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 3148158) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
PubChem CID3148158
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIInChI=1S/C20H22F3N5O2S/c1-3-28-13(2)14(12-25-28)11-24-18(29)7-5-9-31-19-26-15(16-6-4-8-30-16)10-17(27-19)20(21,22)23/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,24,29)
InChIKeyUNWZPQQFRCLQDE-UHFFFAOYSA-N
XLogP4.47
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (CID 3148158) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is UNWZPQQFRCLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-3-28-13(2)14(12-25-28)11-24-18(29)7-5-9-31-19-26-15(16-6-4-8-30-16)10-17(27-19)20(21,22)23/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,24,29).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 453.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 3148158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).