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

C24H27Cl2FN6O2 — CID 86269590

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 86269590) has the molecular formula C24H27Cl2FN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 86269590
• Molecular Formula: C24H27Cl2FN6O2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone
• SMILES: CNCC(=O)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C24H27Cl2FN6O2/c1-14(22-18(25)3-4-19(27)23(22)26)35-20-9-15(10-30-24(20)28)16-11-31-33(13-16)17-5-7-32(8-6-17)21(34)12-29-2/h3-4,9-11,13-14,17,29H,5-8,12H2,1-2H3,(H2,28,30)
• InChIKey: YKKKQMXEOPHNQM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.50
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 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 86269590) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone.

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

The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.

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

The InChIKey is YKKKQMXEOPHNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN6O2/c1-14(22-18(25)3-4-19(27)23(22)26)35-20-9-15(10-30-24(20)28)16-11-31-33(13-16)17-5-7-32(8-6-17)21(34)12-29-2/h3-4,9-11,13-14,17,29H,5-8,12H2,1-2H3,(H2,28,30).

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 521.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 86269590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).