1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C26H30ClFN4 — CID 155323303

IUPAC1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCC1CC2=CCC(CN3CC4CCN(c5ccc(-c6ccc(F)cc6Cl)nn5)C4C3)(C2)C1
InChIInChI=1S/C26H30ClFN4/c1-17-10-18-6-8-26(12-17,13-18)16-31-14-19-7-9-32(24(19)15-31)25-5-4-23(29-30-25)21-3-2-20(28)11-22(21)27/h2-6,11,17,19,24H,7-10,12-16H2,1H3
InChIKeyLNBPWYJEZFJPHV-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.58
Rot. Bonds4

About 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 155323303) has the molecular formula C26H30ClFN4 and a molecular weight of 453.01 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID155323303
Molecular FormulaC26H30ClFN4
Molecular Weight453.01 g/mol
Exact Mass452.21
IUPAC Name1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCC1CC2=CCC(CN3CC4CCN(c5ccc(-c6ccc(F)cc6Cl)nn5)C4C3)(C2)C1
InChIInChI=1S/C26H30ClFN4/c1-17-10-18-6-8-26(12-17,13-18)16-31-14-19-7-9-32(24(19)15-31)25-5-4-23(29-30-25)21-3-2-20(28)11-22(21)27/h2-6,11,17,19,24H,7-10,12-16H2,1H3
InChIKeyLNBPWYJEZFJPHV-UHFFFAOYSA-N
XLogP5.58
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 155323303) is 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CC1CC2=CCC(CN3CC4CCN(c5ccc(-c6ccc(F)cc6Cl)nn5)C4C3)(C2)C1.
What is the InChIKey of 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is LNBPWYJEZFJPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4/c1-17-10-18-6-8-26(12-17,13-18)16-31-14-19-7-9-32(24(19)15-31)25-5-4-23(29-30-25)21-3-2-20(28)11-22(21)27/h2-6,11,17,19,24H,7-10,12-16H2,1H3.
What are the key properties of 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 453.01 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-4-fluorophenyl)pyridazin-3-yl]-5-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 155323303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).