(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

C23H26ClF3N4O — CID 168861345

IUPAC(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
SMILESFc1ccc(-c2cc(Cl)nnc2NC2C[C@@H]3CN(CC4CCOCC4)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C23H26ClF3N4O/c24-20-9-18(17-1-2-19(25)22(27)21(17)26)23(30-29-20)28-16-7-14-11-31(12-15(14)8-16)10-13-3-5-32-6-4-13/h1-2,9,13-16H,3-8,10-12H2,(H,28,30)/t14-,15-/m1/s1
InChIKeyXBHYCCJBZUUMKH-HUUCEWRRSA-N
MW466.94 g/mol
LogP4.76
Rot. Bonds5

About (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

(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 (PubChem CID 168861345) has the molecular formula C23H26ClF3N4O and a molecular weight of 466.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168861345
Molecular FormulaC23H26ClF3N4O
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Name(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
SMILESFc1ccc(-c2cc(Cl)nnc2NC2C[C@@H]3CN(CC4CCOCC4)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C23H26ClF3N4O/c24-20-9-18(17-1-2-19(25)22(27)21(17)26)23(30-29-20)28-16-7-14-11-31(12-15(14)8-16)10-13-3-5-32-6-4-13/h1-2,9,13-16H,3-8,10-12H2,(H,28,30)/t14-,15-/m1/s1
InChIKeyXBHYCCJBZUUMKH-HUUCEWRRSA-N
XLogP4.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578326
(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164611509
6-(2-chloro-5-fluorophenyl)-N-[[(2R)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
CID 137408729
(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578253
(3aS,6aR)-N-[6-(2-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578683
(3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578970
(3aS,6aR)-N-[6-(3-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156493565
(3aS,6aR)-N-[6-(4-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156493614
CID 164606754
CID 164606754
(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164620747
N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine
CID 142611618
N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 168285706

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc(-c2cc(Cl)nnc2NC2C[C@@H]3CN(CC4CCOCC4)C[C@H]3C2)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is XBHYCCJBZUUMKH-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H26ClF3N4O/c24-20-9-18(17-1-2-19(25)22(27)21(17)26)23(30-29-20)28-16-7-14-11-31(12-15(14)8-16)10-13-3-5-32-6-4-13/h1-2,9,13-16H,3-8,10-12H2,(H,28,30)/t14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168861345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).