(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H27F3N4O2 — CID 167431555

IUPAC(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCOc1ccc(OCC[C@H]2[C@H]3C[C@@H](N)C[C@@H]3CN2c2ccc(-c3cc(F)cc(F)c3F)nn2)cc1
InChIInChI=1S/C26H27F3N4O2/c1-34-18-2-4-19(5-3-18)35-9-8-24-20-13-17(30)10-15(20)14-33(24)25-7-6-23(31-32-25)21-11-16(27)12-22(28)26(21)29/h2-7,11-12,15,17,20,24H,8-10,13-14,30H2,1H3/t15-,17+,20+,24+/m1/s1
InChIKeyLXOMTMMGFIOQDM-QHHRADHPSA-N
MW484.52 g/mol
LogP4.58
Rot. Bonds7

About (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 167431555) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID167431555
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCOc1ccc(OCC[C@H]2[C@H]3C[C@@H](N)C[C@@H]3CN2c2ccc(-c3cc(F)cc(F)c3F)nn2)cc1
InChIInChI=1S/C26H27F3N4O2/c1-34-18-2-4-19(5-3-18)35-9-8-24-20-13-17(30)10-15(20)14-33(24)25-7-6-23(31-32-25)21-11-16(27)12-22(28)26(21)29/h2-7,11-12,15,17,20,24H,8-10,13-14,30H2,1H3/t15-,17+,20+,24+/m1/s1
InChIKeyLXOMTMMGFIOQDM-QHHRADHPSA-N
XLogP4.58
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 167431555) is (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is COc1ccc(OCC[C@H]2[C@H]3C[C@@H](N)C[C@@H]3CN2c2ccc(-c3cc(F)cc(F)c3F)nn2)cc1.
What is the InChIKey of (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is LXOMTMMGFIOQDM-QHHRADHPSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-34-18-2-4-19(5-3-18)35-9-8-24-20-13-17(30)10-15(20)14-33(24)25-7-6-23(31-32-25)21-11-16(27)12-22(28)26(21)29/h2-7,11-12,15,17,20,24H,8-10,13-14,30H2,1H3/t15-,17+,20+,24+/m1/s1.
What are the key properties of (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 484.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,6aS)-3-[2-(4-methoxyphenoxy)ethyl]-2-[6-(2,3,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 167431555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).