3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine

C23H23Cl2FN4O2 — CID 71748160

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 71748160) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 71748160
• Molecular Formula: C23H23Cl2FN4O2
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.12
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3COC4(CCC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H23Cl2FN4O2/c1-13(20-17(24)3-4-18(26)21(20)25)32-19-7-14(9-28-22(19)27)15-10-29-30(11-15)16-8-23(31-12-16)5-2-6-23/h3-4,7,9-11,13,16H,2,5-6,8,12H2,1H3,(H2,27,28)/t13-,16?/m1/s1
• InChIKey: QFZODEYYKUIXOL-JBZHPUCOSA-N
• XLogP: 6.00
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine (CID 71748160) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3COC4(CCC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

The InChIKey is QFZODEYYKUIXOL-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-13(20-17(24)3-4-18(26)21(20)25)32-19-7-14(9-28-22(19)27)15-10-29-30(11-15)16-8-23(31-12-16)5-2-6-23/h3-4,7,9-11,13,16H,2,5-6,8,12H2,1H3,(H2,27,28)/t13-,16?/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 477.37 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 71748160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).