N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide

C19H20F3N5O2S — CID 1152703

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C19H20F3N5O2S/c1-4-27-10-13(12(2)25-27)9-26(3)17(28)11-30-18-23-14(15-6-5-7-29-15)8-16(24-18)19(20,21)22/h5-8,10H,4,9,11H2,1-3H3
InChIKeyKHHXLKCACGETEL-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.03
Rot. Bonds7

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 1152703) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
PubChem CID1152703
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCCn1cc(CN(C)C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C19H20F3N5O2S/c1-4-27-10-13(12(2)25-27)9-26(3)17(28)11-30-18-23-14(15-6-5-7-29-15)8-16(24-18)19(20,21)22/h5-8,10H,4,9,11H2,1-3H3
InChIKeyKHHXLKCACGETEL-UHFFFAOYSA-N
XLogP4.03
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (CID 1152703) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is CCn1cc(CN(C)C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is KHHXLKCACGETEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-4-27-10-13(12(2)25-27)9-26(3)17(28)11-30-18-23-14(15-6-5-7-29-15)8-16(24-18)19(20,21)22/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 439.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 1152703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).