5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C24H26Cl2FN5O — CID 78160487

About 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 78160487) has the molecular formula C24H26Cl2FN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 78160487
• Molecular Formula: C24H26Cl2FN5O
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.15
• IUPAC Name: 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(C3CCC4CNCC4C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H26Cl2FN5O/c1-13(22-19(25)4-5-20(27)23(22)26)33-21-7-16(10-30-24(21)28)17-11-31-32(12-17)18-3-2-14-8-29-9-15(14)6-18/h4-5,7,10-15,18,29H,2-3,6,8-9H2,1H3,(H2,28,30)
• InChIKey: NFEHTJGUFBUMGG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 78160487) is 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCC4CNCC4C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is NFEHTJGUFBUMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O/c1-13(22-19(25)4-5-20(27)23(22)26)33-21-7-16(10-30-24(21)28)17-11-31-32(12-17)18-3-2-14-8-29-9-15(14)6-18/h4-5,7,10-15,18,29H,2-3,6,8-9H2,1H3,(H2,28,30).

What are the key properties of 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 490.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 78160487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).