(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H33F3N4O — CID 156899147

IUPAC(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)c(C)c1
InChIInChI=1S/C26H33F3N4O/c1-16-3-4-22(17(2)9-16)24-12-23(26(27,28)29)25(32-31-24)30-21-10-19-14-33(15-20(19)11-21)13-18-5-7-34-8-6-18/h3-4,9,12,18-21H,5-8,10-11,13-15H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyORRQPRAZZOOXSU-WOJBJXKFSA-N
MW474.57 g/mol
LogP5.33
Rot. Bonds5

About (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899147) has the molecular formula C26H33F3N4O and a molecular weight of 474.57 g/mol. Its IUPAC name is (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)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-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899147
Molecular FormulaC26H33F3N4O
Molecular Weight474.57 g/mol
Exact Mass474.26
IUPAC Name(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)c(C)c1
InChIInChI=1S/C26H33F3N4O/c1-16-3-4-22(17(2)9-16)24-12-23(26(27,28)29)25(32-31-24)30-21-10-19-14-33(15-20(19)11-21)13-18-5-7-34-8-6-18/h3-4,9,12,18-21H,5-8,10-11,13-15H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyORRQPRAZZOOXSU-WOJBJXKFSA-N
XLogP5.33
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)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

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
(3aS,6aR)-N-[6-(2,5-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899241
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol
CID 168795190
(3aR,6aS)-N-[6-(2-fluoro-3-isocyanophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795249
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-2,6-difluorophenyl]methanol
CID 168795126
N-[6-(3-methylbenzimidazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795137
(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899259
(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899151
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
(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
(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
CID 156899289
(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 164557763

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)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-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899147) is (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)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-(2,4-dimethylphenyl)-4-(trifluoromethyl)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-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1ccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)c(C)c1.
What is the InChIKey of (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is ORRQPRAZZOOXSU-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H33F3N4O/c1-16-3-4-22(17(2)9-16)24-12-23(26(27,28)29)25(32-31-24)30-21-10-19-14-33(15-20(19)11-21)13-18-5-7-34-8-6-18/h3-4,9,12,18-21H,5-8,10-11,13-15H2,1-2H3,(H,30,32)/t19-,20-/m1/s1.
What are the key properties of (3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)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 474.57 g/mol, XLogP of 5.33, 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-(2,4-dimethylphenyl)-4-(trifluoromethyl)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 156899147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).