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

C27H31Cl2FN6O2 — CID 86269799

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

[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 86269799) has the molecular formula C27H31Cl2FN6O2 and a molecular weight of 561.49 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]-piperidin-4-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]-piperidin-4-ylmethanone
• PubChem CID: 86269799
• Molecular Formula: C27H31Cl2FN6O2
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.19
• IUPAC Name: [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-ylmethanone
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CCNCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H31Cl2FN6O2/c1-16(24-21(28)2-3-22(30)25(24)29)38-23-12-18(13-33-26(23)31)19-14-34-36(15-19)20-6-10-35(11-7-20)27(37)17-4-8-32-9-5-17/h2-3,12-17,20,32H,4-11H2,1H3,(H2,31,33)
• InChIKey: NNRFRNAGFOTVNK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-piperidin-4-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]-piperidin-4-ylmethanone (CID 86269799) is [4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-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]-piperidin-4-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]-piperidin-4-ylmethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)C4CCNCC4)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]-piperidin-4-ylmethanone?

The InChIKey is NNRFRNAGFOTVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN6O2/c1-16(24-21(28)2-3-22(30)25(24)29)38-23-12-18(13-33-26(23)31)19-14-34-36(15-19)20-6-10-35(11-7-20)27(37)17-4-8-32-9-5-17/h2-3,12-17,20,32H,4-11H2,1H3,(H2,31,33).

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]-piperidin-4-ylmethanone?

[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 561.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-piperidin-4-ylmethanone is sourced from PubChem (CID 86269799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).