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

C26H31Cl2FN6O2 — CID 86267532

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one (PubChem CID 86267532) has the molecular formula C26H31Cl2FN6O2 and a molecular weight of 549.48 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-methyl-2-(methylamino)propan-1-one.

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-methyl-2-(methylamino)propan-1-one
• PubChem CID: 86267532
• Molecular Formula: C26H31Cl2FN6O2
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
• SMILES: CNC(C)(C)C(=O)N1CCC(n2cc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C26H31Cl2FN6O2/c1-15(22-19(27)5-6-20(29)23(22)28)37-21-11-16(12-32-24(21)30)17-13-33-35(14-17)18-7-9-34(10-8-18)25(36)26(2,3)31-4/h5-6,11-15,18,31H,7-10H2,1-4H3,(H2,30,32)
• InChIKey: PLXQKWUTOSJUTL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	5.27
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-methyl-2-(methylamino)propan-1-one?

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-methyl-2-(methylamino)propan-1-one (CID 86267532) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one.

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-methyl-2-(methylamino)propan-1-one?

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-methyl-2-(methylamino)propan-1-one is CNC(C)(C)C(=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-methyl-2-(methylamino)propan-1-one?

The InChIKey is PLXQKWUTOSJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O2/c1-15(22-19(27)5-6-20(29)23(22)28)37-21-11-16(12-32-24(21)30)17-13-33-35(14-17)18-7-9-34(10-8-18)25(36)26(2,3)31-4/h5-6,11-15,18,31H,7-10H2,1-4H3,(H2,30,32).

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-methyl-2-(methylamino)propan-1-one?

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one has a molecular weight of 549.48 g/mol, XLogP of 5.27, 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-methyl-2-(methylamino)propan-1-one is sourced from PubChem (CID 86267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).