(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C24H29ClFN3O — CID 161011811

IUPAC(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1ccc(Cl)c(-c2ccc(CC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O/c25-23-3-1-20(26)12-22(23)24-4-2-21(27-28-24)11-17-9-18-14-29(15-19(18)10-17)13-16-5-7-30-8-6-16/h1-4,12,16-19H,5-11,13-15H2/t17?,18-,19+
InChIKeyTXFHTNHFRUTWKW-YQQQUEKLSA-N
MW429.97 g/mol
LogP4.86
Rot. Bonds5

About (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 161011811) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID161011811
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1ccc(Cl)c(-c2ccc(CC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O/c25-23-3-1-20(26)12-22(23)24-4-2-21(27-28-24)11-17-9-18-14-29(15-19(18)10-17)13-16-5-7-30-8-6-16/h1-4,12,16-19H,5-11,13-15H2/t17?,18-,19+
InChIKeyTXFHTNHFRUTWKW-YQQQUEKLSA-N
XLogP4.86
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557
(3aR,6aS)-N-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578406
N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795278
N-[6-(5-fluoro-2-methylphenyl)-4-methylsulfonylpyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431515
(2R)-2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(cyclohexylmethyl)-6-azaspiro[2.5]octane
CID 163462915
(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795148
(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 167156852
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane
CID 138562222
(3aS,6aS)-N-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168861345
(2S,6S)-10-(2-chloro-4-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297572
N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-cycloheptyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795105

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 161011811) is (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Fc1ccc(Cl)c(-c2ccc(CC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is TXFHTNHFRUTWKW-YQQQUEKLSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c25-23-3-1-20(26)12-22(23)24-4-2-21(27-28-24)11-17-9-18-14-29(15-19(18)10-17)13-16-5-7-30-8-6-16/h1-4,12,16-19H,5-11,13-15H2/t17?,18-,19+.
What are the key properties of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 429.97 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 161011811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).