3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide

C25H24ClF2N3O2 — CID 162357675

IUPAC3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCc1ccc(C(C)(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCC3)c(C)c1
InChIInChI=1S/C25H24ClF2N3O2/c1-14-10-11-17(15(2)12-14)25(3,28)13-29-23(32)21-16-6-4-8-19(16)30-31-24(21)33-20-9-5-7-18(26)22(20)27/h5,7,9-12H,4,6,8,13H2,1-3H3,(H,29,32)
InChIKeyOWHCILMLFZPZBK-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.78
Rot. Bonds6

About 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide

3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (PubChem CID 162357675) has the molecular formula C25H24ClF2N3O2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
PubChem CID162357675
Molecular FormulaC25H24ClF2N3O2
Molecular Weight471.94 g/mol
Exact Mass471.15
IUPAC Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCc1ccc(C(C)(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCC3)c(C)c1
InChIInChI=1S/C25H24ClF2N3O2/c1-14-10-11-17(15(2)12-14)25(3,28)13-29-23(32)21-16-6-4-8-19(16)30-31-24(21)33-20-9-5-7-18(26)22(20)27/h5,7,9-12H,4,6,8,13H2,1-3H3,(H,29,32)
InChIKeyOWHCILMLFZPZBK-UHFFFAOYSA-N
XLogP5.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (CID 162357675) is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is Cc1ccc(C(C)(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCC3)c(C)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The InChIKey is OWHCILMLFZPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2/c1-14-10-11-17(15(2)12-14)25(3,28)13-29-23(32)21-16-6-4-8-19(16)30-31-24(21)33-20-9-5-7-18(26)22(20)27/h5,7,9-12H,4,6,8,13H2,1-3H3,(H,29,32).
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is sourced from PubChem (CID 162357675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).