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

C27H29Cl2FN4O — CID 143725041

IUPAC4-[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
InChIInChI=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-
InChIKeyUBRUWILKVWTHIW-ZXPTYKNPSA-N
MW515.46 g/mol
LogP7.90
Rot. Bonds6

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 Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[4-(4-methylcycloheptanecarboximidoyl)phenyl]pyridazin-3-amine
PubChem CID143725041
Molecular FormulaC27H29Cl2FN4O
Molecular Weight515.46 g/mol
Exact Mass514.17
IUPAC Name4-[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
InChIInChI=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-
InChIKeyUBRUWILKVWTHIW-ZXPTYKNPSA-N
XLogP7.90
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).