5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C26H31Cl2FN6O — CID 78168663

About 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 78168663) has the molecular formula C26H31Cl2FN6O and a molecular weight of 533.48 g/mol. Its IUPAC name is 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 78168663
• Molecular Formula: C26H31Cl2FN6O
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.19
• IUPAC Name: 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cnn(CCN3CCC4(CCNC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H31Cl2FN6O/c1-17(23-20(27)2-3-21(29)24(23)28)36-22-12-18(13-32-25(22)30)19-14-33-35(15-19)11-10-34-8-5-26(6-9-34)4-7-31-16-26/h2-3,12-15,17,31H,4-11,16H2,1H3,(H2,30,32)
• InChIKey: BEWWNYKWBKQNDK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 81.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.19
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-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 78168663) is 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-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-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cnn(CCN3CCC4(CCNC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is BEWWNYKWBKQNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O/c1-17(23-20(27)2-3-21(29)24(23)28)36-22-12-18(13-32-25(22)30)19-14-33-35(15-19)11-10-34-8-5-26(6-9-34)4-7-31-16-26/h2-3,12-15,17,31H,4-11,16H2,1H3,(H2,30,32).

What are the key properties of 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 533.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 78168663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).