tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H30Cl2FN5O3 — CID 58659146

About tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58659146) has the molecular formula C26H30Cl2FN5O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 58659146
• Molecular Formula: C26H30Cl2FN5O3
• Molecular Weight: 550.46 g/mol
• Exact Mass: 549.17
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)
• InChIKey: QDGJKKNXEBCNJI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 58659146) is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

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

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is QDGJKKNXEBCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 550.46 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58659146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).