4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine

C27H29Cl2FN4O — CID 143725041

About 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine

4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine (PubChem CID 143725041) has the molecular formula C27H29Cl2FN4O and a molecular weight of 515.46 g/mol. Its IUPAC name is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine
• PubChem CID: 143725041
• Molecular Formula: C27H29Cl2FN4O
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine
• SMILES: [H]/N=C(\c1ccc(-c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)cc1)C1CCCC(C)CC1
• InChI: InChI=1S/C27H29Cl2FN4O/c1-15-4-3-5-18(7-6-15)26(31)19-10-8-17(9-11-19)22-14-23(27(32)34-33-22)35-16(2)24-20(28)12-13-21(30)25(24)29/h8-16,18,31H,3-7H2,1-2H3,(H2,32,34)/b31-26-
• InChIKey: UBRUWILKVWTHIW-ZXPTYKNPSA-N
• XLogP: 7.90
• TPSA: 84.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine?

The IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine (CID 143725041) is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine.

What is the SMILES notation for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine?

The canonical SMILES for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine is [H]/N=C(\c1ccc(-c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)cc1)C1CCCC(C)CC1.

What is the InChIKey of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine?

The InChIKey is UBRUWILKVWTHIW-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O/c1-15-4-3-5-18(7-6-15)26(31)19-10-8-17(9-11-19)22-14-23(27(32)34-33-22)35-16(2)24-20(28)12-13-21(30)25(24)29/h8-16,18,31H,3-7H2,1-2H3,(H2,32,34)/b31-26-.

What are the key properties of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine?

4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine has a molecular weight of 515.46 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 143725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).