N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C17H16F3N5O2S — CID 651896

About N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 651896) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
• PubChem CID: 651896
• Molecular Formula: C17H16F3N5O2S
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.10
• IUPAC Name: N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
• SMILES: Cc1nn(C)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C17H16F3N5O2S/c1-10-12(9-25(2)24-10)21-15(26)5-7-28-16-22-11(13-4-3-6-27-13)8-14(23-16)17(18,19)20/h3-4,6,8-9H,5,7H2,1-2H3,(H,21,26)
• InChIKey: FWQBAWRVMIGIHE-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 651896) is N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is Cc1nn(C)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.

What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

The InChIKey is FWQBAWRVMIGIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-10-12(9-25(2)24-10)21-15(26)5-7-28-16-22-11(13-4-3-6-27-13)8-14(23-16)17(18,19)20/h3-4,6,8-9H,5,7H2,1-2H3,(H,21,26).

What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?

N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 411.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).