(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

C23H29FN4O — CID 138578683

IUPAC(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
SMILESFc1ccccc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C23H29FN4O/c24-21-4-2-1-3-20(21)22-5-6-23(27-26-22)25-19-11-17-14-28(15-18(17)12-19)13-16-7-9-29-10-8-16/h1-6,16-19H,7-15H2,(H,25,27)/t17-,18+,19?
InChIKeyRKHGQLCCNBYMJX-DFNIBXOVSA-N
MW396.51 g/mol
LogP3.83
Rot. Bonds5

About (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

(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 (PubChem CID 138578683) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138578683
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(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
SMILESFc1ccccc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIInChI=1S/C23H29FN4O/c24-21-4-2-1-3-20(21)22-5-6-23(27-26-22)25-19-11-17-14-28(15-18(17)12-19)13-16-7-9-29-10-8-16/h1-6,16-19H,7-15H2,(H,25,27)/t17-,18+,19?
InChIKeyRKHGQLCCNBYMJX-DFNIBXOVSA-N
XLogP3.83
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccccc1-c1ccc(NC2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1.
What is the InChIKey of (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?
The InChIKey is RKHGQLCCNBYMJX-DFNIBXOVSA-N. The full InChI is InChI=1S/C23H29FN4O/c24-21-4-2-1-3-20(21)22-5-6-23(27-26-22)25-19-11-17-14-28(15-18(17)12-19)13-16-7-9-29-10-8-16/h1-6,16-19H,7-15H2,(H,25,27)/t17-,18+,19?.
What are the key properties of (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?
(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 has a molecular weight of 396.51 g/mol, XLogP of 3.83, 5 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-fluorophenyl)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 138578683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).