tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C33H41Cl2FN6O7 — CID 90419465

About tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90419465) has the molecular formula C33H41Cl2FN6O7 and a molecular weight of 723.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 90419465
• Molecular Formula: C33H41Cl2FN6O7
• Molecular Weight: 723.63 g/mol
• Exact Mass: 722.24
• IUPAC Name: tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn(O)/c1=N\C(=O)CNC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C33H41Cl2FN6O7/c1-19(27-23(34)8-9-24(36)28(27)35)47-25-14-20(18-42(46)29(25)39-26(43)16-37-30(44)48-32(2,3)4)21-15-38-41(17-21)22-10-12-40(13-11-22)31(45)49-33(5,6)7/h8-9,14-15,17-19,22,46H,10-13,16H2,1-7H3,(H,37,44)/b39-29-
• InChIKey: HSKQSFKLWIOUKV-RGINJTCGSA-N
• XLogP: 6.70
• TPSA: 149.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90419465) is tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn(O)/c1=N\C(=O)CNC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is HSKQSFKLWIOUKV-RGINJTCGSA-N. The full InChI is InChI=1S/C33H41Cl2FN6O7/c1-19(27-23(34)8-9-24(36)28(27)35)47-25-14-20(18-42(46)29(25)39-26(43)16-37-30(44)48-32(2,3)4)21-15-38-41(17-21)22-10-12-40(13-11-22)31(45)49-33(5,6)7/h8-9,14-15,17-19,22,46H,10-13,16H2,1-7H3,(H,37,44)/b39-29-.

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

tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 723.63 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90419465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).