3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide

C23H20F3N5O2S — CID 1164869

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1ccccc1Cn1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C23H20F3N5O2S/c1-15-5-2-3-6-16(15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-7-4-11-33-18)13-19(28-22)23(24,25)26/h2-8,10-11,13H,9,12,14H2,1H3,(H,29,30,32)
InChIKeyJPONGVXWRLTEOK-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.43
Rot. Bonds8

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 1164869) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID1164869
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1ccccc1Cn1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C23H20F3N5O2S/c1-15-5-2-3-6-16(15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-7-4-11-33-18)13-19(28-22)23(24,25)26/h2-8,10-11,13H,9,12,14H2,1H3,(H,29,30,32)
InChIKeyJPONGVXWRLTEOK-UHFFFAOYSA-N
XLogP5.43
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide (CID 1164869) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide is Cc1ccccc1Cn1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is JPONGVXWRLTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-15-5-2-3-6-16(15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-7-4-11-33-18)13-19(28-22)23(24,25)26/h2-8,10-11,13H,9,12,14H2,1H3,(H,29,30,32).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 487.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 1164869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).