(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H34ClFN4O — CID 166793738

IUPAC(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)CC(N2C[C@H]3CC(Nc4ccc(-c5cc(F)ccc5Cl)nn4)C[C@H]3C2)CC(C)(C)O1
InChIInChI=1S/C26H34ClFN4O/c1-25(2)12-20(13-26(3,4)33-25)32-14-16-9-19(10-17(16)15-32)29-24-8-7-23(30-31-24)21-11-18(28)5-6-22(21)27/h5-8,11,16-17,19-20H,9-10,12-15H2,1-4H3,(H,29,31)/t16-,17+,19?
InChIKeyJIHNEVZZRGQILZ-JJTKIYQPSA-N
MW473.04 g/mol
LogP5.79
Rot. Bonds4

About (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 166793738) has the molecular formula C26H34ClFN4O and a molecular weight of 473.04 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID166793738
Molecular FormulaC26H34ClFN4O
Molecular Weight473.04 g/mol
Exact Mass472.24
IUPAC Name(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)CC(N2C[C@H]3CC(Nc4ccc(-c5cc(F)ccc5Cl)nn4)C[C@H]3C2)CC(C)(C)O1
InChIInChI=1S/C26H34ClFN4O/c1-25(2)12-20(13-26(3,4)33-25)32-14-16-9-19(10-17(16)15-32)29-24-8-7-23(30-31-24)21-11-18(28)5-6-22(21)27/h5-8,11,16-17,19-20H,9-10,12-15H2,1-4H3,(H,29,31)/t16-,17+,19?
InChIKeyJIHNEVZZRGQILZ-JJTKIYQPSA-N
XLogP5.79
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-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 (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 166793738) is (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CC1(C)CC(N2C[C@H]3CC(Nc4ccc(-c5cc(F)ccc5Cl)nn4)C[C@H]3C2)CC(C)(C)O1.
What is the InChIKey of (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is JIHNEVZZRGQILZ-JJTKIYQPSA-N. The full InChI is InChI=1S/C26H34ClFN4O/c1-25(2)12-20(13-26(3,4)33-25)32-14-16-9-19(10-17(16)15-32)29-24-8-7-23(30-31-24)21-11-18(28)5-6-22(21)27/h5-8,11,16-17,19-20H,9-10,12-15H2,1-4H3,(H,29,31)/t16-,17+,19?.
What are the key properties of (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 473.04 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 166793738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).