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

C22H27ClFN5O — CID 138578972

IUPAC(3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1cnc(Cl)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C22H27ClFN5O/c23-22-19(9-17(24)10-25-22)20-1-2-21(28-27-20)26-18-7-15-12-29(13-16(15)8-18)11-14-3-5-30-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,26,28)/t15-,16+,18?
InChIKeyFFZDFGCBUXUHMP-BYICEURKSA-N
MW431.94 g/mol
LogP3.88
Rot. Bonds5

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

(3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578972) has the molecular formula C22H27ClFN5O and a molecular weight of 431.94 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578972
Molecular FormulaC22H27ClFN5O
Molecular Weight431.94 g/mol
Exact Mass431.19
IUPAC Name(3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1cnc(Cl)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C22H27ClFN5O/c23-22-19(9-17(24)10-25-22)20-1-2-21(28-27-20)26-18-7-15-12-29(13-16(15)8-18)11-14-3-5-30-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,26,28)/t15-,16+,18?
InChIKeyFFZDFGCBUXUHMP-BYICEURKSA-N
XLogP3.88
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)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 (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578972) is (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)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 (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Fc1cnc(Cl)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is FFZDFGCBUXUHMP-BYICEURKSA-N. The full InChI is InChI=1S/C22H27ClFN5O/c23-22-19(9-17(24)10-25-22)20-1-2-21(28-27-20)26-18-7-15-12-29(13-16(15)8-18)11-14-3-5-30-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,26,28)/t15-,16+,18?.
What are the key properties of (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)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 431.94 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(2-chloro-5-fluoro-3-pyridinyl)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 138578972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).