N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide

C27H29F3N6O2 — CID 16746041

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide (PubChem CID 16746041) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
• PubChem CID: 16746041
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnnc4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H29F3N6O2/c1-3-35-10-12-36(13-11-35)17-21-6-7-22(15-23(21)27(28,29)30)33-25(37)19-5-4-18(2)24(14-19)34-26(38)20-8-9-31-32-16-20/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: DDXUAQVGYUBUHN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide?

The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide (CID 16746041) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide.

What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide?

The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnnc4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide?

The InChIKey is DDXUAQVGYUBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-3-35-10-12-36(13-11-35)17-21-6-7-22(15-23(21)27(28,29)30)33-25(37)19-5-4-18(2)24(14-19)34-26(38)20-8-9-31-32-16-20/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide?

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 16746041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).