[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone

C26H29Cl2FN6O3 — CID 123994213

About [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone

[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone (PubChem CID 123994213) has the molecular formula C26H29Cl2FN6O3 and a molecular weight of 563.46 g/mol. Its IUPAC name is [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone
• PubChem CID: 123994213
• Molecular Formula: C26H29Cl2FN6O3
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.17
• IUPAC Name: [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CNCCO4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H29Cl2FN6O3/c1-15(23-19(27)2-3-20(29)24(23)28)38-21-10-16(11-32-25(21)30)17-12-33-35(14-17)18-4-7-34(8-5-18)26(36)22-13-31-6-9-37-22/h2-3,10-12,14-15,18,22,31H,4-9,13H2,1H3,(H2,30,32)
• InChIKey: YKAZOHJYZSHANR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone?

The IUPAC name of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone (CID 123994213) is [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone.

What is the SMILES notation for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone?

The canonical SMILES for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CNCCO4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone?

The InChIKey is YKAZOHJYZSHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN6O3/c1-15(23-19(27)2-3-20(29)24(23)28)38-21-10-16(11-32-25(21)30)17-12-33-35(14-17)18-4-7-34(8-5-18)26(36)22-13-31-6-9-37-22/h2-3,10-12,14-15,18,22,31H,4-9,13H2,1H3,(H2,30,32).

What are the key properties of [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone?

[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone has a molecular weight of 563.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-morpholin-2-ylmethanone is sourced from PubChem (CID 123994213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).