N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C24H22ClF3N6O2 — CID 150820651

About N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 150820651) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 150820651
• Molecular Formula: C24H22ClF3N6O2
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: NCc1cccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)c1Cl
• InChI: InChI=1S/C24H22ClF3N6O2/c25-21-15(14-29)4-3-7-18(21)30-22(35)19-8-9-20(32-31-19)33-10-12-34(13-11-33)23(36)16-5-1-2-6-17(16)24(26,27)28/h1-9H,10-14,29H2,(H,30,35)
• InChIKey: KJVUKVFANYAWSW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 150820651) is N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is NCc1cccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)c1Cl.

What is the InChIKey of N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is KJVUKVFANYAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c25-21-15(14-29)4-3-7-18(21)30-22(35)19-8-9-20(32-31-19)33-10-12-34(13-11-33)23(36)16-5-1-2-6-17(16)24(26,27)28/h1-9H,10-14,29H2,(H,30,35).

What are the key properties of N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 518.93 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(aminomethyl)-2-chlorophenyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 150820651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).