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

C24H30F2N4O — CID 166806784

IUPAC(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)CC(N2CC3CC(Nc4ccc(-c5cc(F)ccc5F)nn4)C[C@@H]3C2)CCO1
InChIInChI=1S/C24H30F2N4O/c1-24(2)12-19(7-8-31-24)30-13-15-9-18(10-16(15)14-30)27-23-6-5-22(28-29-23)20-11-17(25)3-4-21(20)26/h3-6,11,15-16,18-19H,7-10,12-14H2,1-2H3,(H,27,29)/t15-,16?,18?,19?/m1/s1
InChIKeyQDZOIBNXSVBXNP-GMAZCVHMSA-N
MW428.53 g/mol
LogP4.50
Rot. Bonds4

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

(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 166806784) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID166806784
Molecular FormulaC24H30F2N4O
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1(C)CC(N2CC3CC(Nc4ccc(-c5cc(F)ccc5F)nn4)C[C@@H]3C2)CCO1
InChIInChI=1S/C24H30F2N4O/c1-24(2)12-19(7-8-31-24)30-13-15-9-18(10-16(15)14-30)27-23-6-5-22(28-29-23)20-11-17(25)3-4-21(20)26/h3-6,11,15-16,18-19H,7-10,12-14H2,1-2H3,(H,27,29)/t15-,16?,18?,19?/m1/s1
InChIKeyQDZOIBNXSVBXNP-GMAZCVHMSA-N
XLogP4.50
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 166806784) is (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CC1(C)CC(N2CC3CC(Nc4ccc(-c5cc(F)ccc5F)nn4)C[C@@H]3C2)CCO1.
What is the InChIKey of (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is QDZOIBNXSVBXNP-GMAZCVHMSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-24(2)12-19(7-8-31-24)30-13-15-9-18(10-16(15)14-30)27-23-6-5-22(28-29-23)20-11-17(25)3-4-21(20)26/h3-6,11,15-16,18-19H,7-10,12-14H2,1-2H3,(H,27,29)/t15-,16?,18?,19?/m1/s1.
What are the key properties of (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 428.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 166806784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).