5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C21H22Cl2FN5O — CID 72704813

About 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 72704813) has the molecular formula C21H22Cl2FN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 72704813
• Molecular Formula: C21H22Cl2FN5O
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.14
• IUPAC Name: 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: [2H]C([2H])([2H])[C@]([2H])(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• 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-/m0/s1/i1D3,12D
• InChIKey: KTEIFNKAUNYNJU-QBGTZBHMSA-N
• XLogP: 5.04
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
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 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 72704813) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is [2H]C([2H])([2H])[C@]([2H])(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is KTEIFNKAUNYNJU-QBGTZBHMSA-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-/m0/s1/i1D3,12D.

What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 454.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 72704813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).