(2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H32F3N5O3S — CID 70843665

About (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 70843665) has the molecular formula C25H32F3N5O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 70843665
• Molecular Formula: C25H32F3N5O3S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.22
• IUPAC Name: (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2C(=O)NC2(N)CC2)n(C2CCCCC2)n1
• InChI: InChI=1S/C25H32F3N5O3S/c1-16-13-22(33(31-16)17-7-3-2-4-8-17)32-15-18(14-20(32)23(34)30-24(29)11-12-24)37(35,36)21-10-6-5-9-19(21)25(26,27)28/h5-6,9-10,13,17-18,20H,2-4,7-8,11-12,14-15,29H2,1H3,(H,30,34)/t18-,20-/m1/s1
• InChIKey: HCCZRGMTCCNHEF-UYAOXDASSA-N
• XLogP: 3.70
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 70843665) is (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2C(=O)NC2(N)CC2)n(C2CCCCC2)n1.

What is the InChIKey of (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is HCCZRGMTCCNHEF-UYAOXDASSA-N. The full InChI is InChI=1S/C25H32F3N5O3S/c1-16-13-22(33(31-16)17-7-3-2-4-8-17)32-15-18(14-20(32)23(34)30-24(29)11-12-24)37(35,36)21-10-6-5-9-19(21)25(26,27)28/h5-6,9-10,13,17-18,20H,2-4,7-8,11-12,14-15,29H2,1H3,(H,30,34)/t18-,20-/m1/s1.

What are the key properties of (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?

(2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70843665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).