1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H24F4N6O3S — CID 72799337

About 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 72799337) has the molecular formula C24H24F4N6O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 72799337
• Molecular Formula: C24H24F4N6O3S
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CS(=O)(=O)N=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(CN)c2)cc1)N1CCCC1
• InChI: InChI=1S/C24H24F4N6O3S/c1-38(36,37)32-22(33-10-2-3-11-33)15-4-6-17(7-5-15)30-23(35)20-13-21(24(26,27)28)31-34(20)18-8-9-19(25)16(12-18)14-29/h4-9,12-13H,2-3,10-11,14,29H2,1H3,(H,30,35)
• InChIKey: IAJMWHOKTMWVGT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 122.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 72799337) is 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)N=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(CN)c2)cc1)N1CCCC1.

What is the InChIKey of 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is IAJMWHOKTMWVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O3S/c1-38(36,37)32-22(33-10-2-3-11-33)15-4-6-17(7-5-15)30-23(35)20-13-21(24(26,27)28)31-34(20)18-8-9-19(25)16(12-18)14-29/h4-9,12-13H,2-3,10-11,14,29H2,1H3,(H,30,35).

What are the key properties of 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-4-fluorophenyl]-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 72799337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).