3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide

C29H33F4N7O3 — CID 150126569

About 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 150126569) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide
• PubChem CID: 150126569
• Molecular Formula: C29H33F4N7O3
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CN(C)c2c(OC)c(C3CCCN(C(=O)N(C)C)C3C(F)(F)F)nn2C(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C29H33F4N7O3/c1-37(2)28(42)39-15-7-9-20(24(39)29(31,32)33)22-23(43-4)26(38(3)16-17-11-13-18(14-12-17)25(34)35)40(36-22)27(41)19-8-5-6-10-21(19)30/h5-6,8,10-14,20,24H,7,9,15-16H2,1-4H3,(H3,34,35)
• InChIKey: FAIQHHCUTDYJCA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide?

The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide (CID 150126569) is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide.

What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide?

The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide is [H]/N=C(\N)c1ccc(CN(C)c2c(OC)c(C3CCCN(C(=O)N(C)C)C3C(F)(F)F)nn2C(=O)c2ccccc2F)cc1.

What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide?

The InChIKey is FAIQHHCUTDYJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-37(2)28(42)39-15-7-9-20(24(39)29(31,32)33)22-23(43-4)26(38(3)16-17-11-13-18(14-12-17)25(34)35)40(36-22)27(41)19-8-5-6-10-21(19)30/h5-6,8,10-14,20,24H,7,9,15-16H2,1-4H3,(H3,34,35).

What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide?

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-N,N-dimethyl-2-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 150126569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).