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

C24H22ClF2N3O2 — CID 162357563

IUPAC3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCC3)c(C)c1
InChIInChI=1S/C24H22ClF2N3O2/c1-13-9-10-15(14(2)11-13)18(26)12-28-23(31)21-16-5-3-7-19(16)29-30-24(21)32-20-8-4-6-17(25)22(20)27/h4,6,8-11,18H,3,5,7,12H2,1-2H3,(H,28,31)
InChIKeyAYSSUWUJYOFZHD-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.61
Rot. Bonds6

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

3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (PubChem CID 162357563) has the molecular formula C24H22ClF2N3O2 and a molecular weight of 457.91 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
PubChem CID162357563
Molecular FormulaC24H22ClF2N3O2
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3F)nnc3c2CCC3)c(C)c1
InChIInChI=1S/C24H22ClF2N3O2/c1-13-9-10-15(14(2)11-13)18(26)12-28-23(31)21-16-5-3-7-19(16)29-30-24(21)32-20-8-4-6-17(25)22(20)27/h4,6,8-11,18H,3,5,7,12H2,1-2H3,(H,28,31)
InChIKeyAYSSUWUJYOFZHD-UHFFFAOYSA-N
XLogP5.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.61
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-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (CID 162357563) is 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-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-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is Cc1ccc(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-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The InChIKey is AYSSUWUJYOFZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O2/c1-13-9-10-15(14(2)11-13)18(26)12-28-23(31)21-16-5-3-7-19(16)29-30-24(21)32-20-8-4-6-17(25)22(20)27/h4,6,8-11,18H,3,5,7,12H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 5.61, 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-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is sourced from PubChem (CID 162357563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).