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

C21H22Cl2FN5O — CID 72704433

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 72704433) has the molecular formula C21H22Cl2FN5O and a molecular weight of 457.39 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• PubChem CID: 72704433
• Molecular Formula: C21H22Cl2FN5O
• Molecular Weight: 457.39 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• SMILES: [2H]C1([2H])CNC([2H])([2H])C([2H])([2H])C1([2H])n1cc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cn1
• InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1/i4D2,5D2,6D2,15D/t12-,15?
• InChIKey: KTEIFNKAUNYNJU-PZTWVOGPSA-N
• XLogP: 5.04
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.39
LogP ≤ 5	5.04
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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 72704433) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-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-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is [2H]C1([2H])CNC([2H])([2H])C([2H])([2H])C1([2H])n1cc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cn1.

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

The InChIKey is KTEIFNKAUNYNJU-PZTWVOGPSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1/i4D2,5D2,6D2,15D/t12-,15?.

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 457.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 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-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 72704433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).