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

C23H18BrCl2F2N3O2 — CID 166859346

IUPACN-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCC(F)(CNC(=O)c1c(Oc2cccc(Cl)c2F)nnc2c1CCC2)c1ccc(Br)cc1Cl
InChIInChI=1S/C23H18BrCl2F2N3O2/c1-23(28,14-9-8-12(24)10-16(14)26)11-29-21(32)19-13-4-2-6-17(13)30-31-22(19)33-18-7-3-5-15(25)20(18)27/h3,5,7-10H,2,4,6,11H2,1H3,(H,29,32)
InChIKeyWXHNVPBZZYIQJW-UHFFFAOYSA-N
MW557.22 g/mol
LogP6.58
Rot. Bonds6

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

N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (PubChem CID 166859346) has the molecular formula C23H18BrCl2F2N3O2 and a molecular weight of 557.22 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
PubChem CID166859346
Molecular FormulaC23H18BrCl2F2N3O2
Molecular Weight557.22 g/mol
Exact Mass554.99
IUPAC NameN-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
SMILESCC(F)(CNC(=O)c1c(Oc2cccc(Cl)c2F)nnc2c1CCC2)c1ccc(Br)cc1Cl
InChIInChI=1S/C23H18BrCl2F2N3O2/c1-23(28,14-9-8-12(24)10-16(14)26)11-29-21(32)19-13-4-2-6-17(13)30-31-22(19)33-18-7-3-5-15(25)20(18)27/h3,5,7-10H,2,4,6,11H2,1H3,(H,29,32)
InChIKeyWXHNVPBZZYIQJW-UHFFFAOYSA-N
XLogP6.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.22
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylic acid
CID 162357721
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
CID 162357660
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
CID 162357593
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
5-bromo-3-chloro-2-(3-chloro-2-fluorophenoxy)pyridine
CID 103583765
2-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]ethanamine
CID 116690763
1-(4-bromo-2-chlorophenyl)-1-(2-fluoro-3-methoxyphenyl)ethanol
CID 82808045
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
2-(4-bromo-2-chlorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62701399
5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
CID 116688643
[5-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]methanamine
CID 114889959
2-(4-bromo-2-chlorophenyl)-2-(4-fluoroanilino)propanamide
CID 82776363

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide (CID 166859346) is N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is CC(F)(CNC(=O)c1c(Oc2cccc(Cl)c2F)nnc2c1CCC2)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
The InChIKey is WXHNVPBZZYIQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2F2N3O2/c1-23(28,14-9-8-12(24)10-16(14)26)11-29-21(32)19-13-4-2-6-17(13)30-31-22(19)33-18-7-3-5-15(25)20(18)27/h3,5,7-10H,2,4,6,11H2,1H3,(H,29,32).
What are the key properties of N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide?
N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide has a molecular weight of 557.22 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide is sourced from PubChem (CID 166859346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).