5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C25H29Cl2FN6O — CID 78168654

About 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 78168654) has the molecular formula C25H29Cl2FN6O and a molecular weight of 519.45 g/mol. Its IUPAC name is 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 78168654
• Molecular Formula: C25H29Cl2FN6O
• Molecular Weight: 519.45 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(CCN3CCC4(CCCN4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H29Cl2FN6O/c1-16(22-19(26)3-4-20(28)23(22)27)35-21-11-17(12-30-24(21)29)18-13-32-34(14-18)10-9-33-8-6-25(15-33)5-2-7-31-25/h3-4,11-14,16,31H,2,5-10,15H2,1H3,(H2,29,30)
• InChIKey: WMHIENYNXJYJJL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 78168654) is 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cnn(CCN3CCC4(CCCN4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is WMHIENYNXJYJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O/c1-16(22-19(26)3-4-20(28)23(22)27)35-21-11-17(12-30-24(21)29)18-13-32-34(14-18)10-9-33-8-6-25(15-33)5-2-7-31-25/h3-4,11-14,16,31H,2,5-10,15H2,1H3,(H2,29,30).

What are the key properties of 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 519.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(1,7-diazaspiro[4.4]nonan-7-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 78168654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).