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

C26H32Cl2FN5O — CID 72944398

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 72944398) has the molecular formula C26H32Cl2FN5O and a molecular weight of 520.48 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 72944398
• Molecular Formula: C26H32Cl2FN5O
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.20
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: CCCCCN1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C26H32Cl2FN5O/c1-3-4-5-10-33-11-8-20(9-12-33)34-16-19(15-32-34)18-13-23(26(30)31-14-18)35-17(2)24-21(27)6-7-22(29)25(24)28/h6-7,13-17,20H,3-5,8-12H2,1-2H3,(H2,30,31)/t17-/m1/s1
• InChIKey: LZOCRBNOASFVSE-QGZVFWFLSA-N
• XLogP: 6.94
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 72944398) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CCCCCN1CCC(n2cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.

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

The InChIKey is LZOCRBNOASFVSE-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O/c1-3-4-5-10-33-11-8-20(9-12-33)34-16-19(15-32-34)18-13-23(26(30)31-14-18)35-17(2)24-21(27)6-7-22(29)25(24)28/h6-7,13-17,20H,3-5,8-12H2,1-2H3,(H2,30,31)/t17-/m1/s1.

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 520.48 g/mol, XLogP of 6.94, 9 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-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 72944398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).