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

C25H29F5N4O — CID 175884193

IUPAC(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4cc(F)ccc4F)c(C)c3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C25H29F5N4O/c1-14-22(25(28,29)30)24(33-32-23(14)20-10-18(26)2-3-21(20)27)31-19-8-16-12-34(13-17(16)9-19)11-15-4-6-35-7-5-15/h2-3,10,15-17,19H,4-9,11-13H2,1H3,(H,31,33)/t16-,17+,19?/i11D2
InChIKeyZJXRQNYUKNOCJZ-YTVVLATCSA-N
MW498.54 g/mol
LogP5.30
Rot. Bonds5

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

(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175884193) has the molecular formula C25H29F5N4O and a molecular weight of 498.54 g/mol. Its IUPAC name is (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID175884193
Molecular FormulaC25H29F5N4O
Molecular Weight498.54 g/mol
Exact Mass498.24
IUPAC Name(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILES[2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4cc(F)ccc4F)c(C)c3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C25H29F5N4O/c1-14-22(25(28,29)30)24(33-32-23(14)20-10-18(26)2-3-21(20)27)31-19-8-16-12-34(13-17(16)9-19)11-15-4-6-35-7-5-15/h2-3,10,15-17,19H,4-9,11-13H2,1H3,(H,31,33)/t16-,17+,19?/i11D2
InChIKeyZJXRQNYUKNOCJZ-YTVVLATCSA-N
XLogP5.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-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)-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
(3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884294
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
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-(4-methyl-6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884206
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884151
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
(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998619
2-[dideuterio-(3,3-dimethyloxan-4-yl)methyl]-N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 169222048
(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
[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
(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
[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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175884193) is (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4cc(F)ccc4F)c(C)c3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is ZJXRQNYUKNOCJZ-YTVVLATCSA-N. The full InChI is InChI=1S/C25H29F5N4O/c1-14-22(25(28,29)30)24(33-32-23(14)20-10-18(26)2-3-21(20)27)31-19-8-16-12-34(13-17(16)9-19)11-15-4-6-35-7-5-15/h2-3,10,15-17,19H,4-9,11-13H2,1H3,(H,31,33)/t16-,17+,19?/i11D2.
What are the key properties of (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 498.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175884193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).