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

C23H28F2N4O — CID 138578970

IUPAC(3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1ccc(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C23H28F2N4O/c24-18-1-2-21(25)20(11-18)22-3-4-23(28-27-22)26-19-9-16-13-29(14-17(16)10-19)12-15-5-7-30-8-6-15/h1-4,11,15-17,19H,5-10,12-14H2,(H,26,28)/t16-,17+,19?
InChIKeyZRBSTYTUVKGMJH-JJTKIYQPSA-N
MW414.50 g/mol
LogP3.97
Rot. Bonds5

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

(3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578970) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(2,5-difluorophenyl)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-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578970
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1ccc(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C23H28F2N4O/c24-18-1-2-21(25)20(11-18)22-3-4-23(28-27-22)26-19-9-16-13-29(14-17(16)10-19)12-15-5-7-30-8-6-15/h1-4,11,15-17,19H,5-10,12-14H2,(H,26,28)/t16-,17+,19?
InChIKeyZRBSTYTUVKGMJH-JJTKIYQPSA-N
XLogP3.97
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-N-[6-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578970) is (3aS,6aR)-N-[6-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Fc1ccc(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is ZRBSTYTUVKGMJH-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H28F2N4O/c24-18-1-2-21(25)20(11-18)22-3-4-23(28-27-22)26-19-9-16-13-29(14-17(16)10-19)12-15-5-7-30-8-6-15/h1-4,11,15-17,19H,5-10,12-14H2,(H,26,28)/t16-,17+,19?.
What are the key properties of (3aS,6aR)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-[6-(2,5-difluorophenyl)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 414.50 g/mol, XLogP of 3.97, 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-(2,5-difluorophenyl)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 138578970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).