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

C23H20F3N5O2S — CID 2219259

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

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 2219259) 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-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
• PubChem CID: 2219259
• Molecular Formula: C23H20F3N5O2S
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
• SMILES: Cc1ccc(Cn2ccc(NC(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1
• InChI: InChI=1S/C23H20F3N5O2S/c1-15-4-6-16(7-5-15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-3-2-11-33-18)13-19(28-22)23(24,25)26/h2-8,10-11,13H,9,12,14H2,1H3,(H,29,30,32)
• InChIKey: BMAOTMVYJILACU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?

The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide (CID 2219259) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-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-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?

The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide is Cc1ccc(Cn2ccc(NC(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1.

What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?

The InChIKey is BMAOTMVYJILACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-15-4-6-16(7-5-15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-3-2-11-33-18)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-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-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-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 2219259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).