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

C26H30Cl2FN5O4 — CID 90419304

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

tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90419304) has the molecular formula C26H30Cl2FN5O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 90419304
• Molecular Formula: C26H30Cl2FN5O4
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.17
• IUPAC Name: tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: [H]/N=c1/c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1O
• InChI: InChI=1S/C26H30Cl2FN5O4/c1-15(22-19(27)5-6-20(29)23(22)28)37-21-11-16(14-34(36)24(21)30)17-12-31-33(13-17)18-7-9-32(10-8-18)25(35)38-26(2,3)4/h5-6,11-15,18,30,36H,7-10H2,1-4H3/b30-24-/t15-/m1/s1
• InChIKey: YNBSGGMSBGGWGS-IXDBIIPHSA-N
• XLogP: 6.23
• TPSA: 105.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90419304) is tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is [H]/N=c1/c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1O.

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

The InChIKey is YNBSGGMSBGGWGS-IXDBIIPHSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O4/c1-15(22-19(27)5-6-20(29)23(22)28)37-21-11-16(14-34(36)24(21)30)17-12-31-33(13-17)18-7-9-32(10-8-18)25(35)38-26(2,3)4/h5-6,11-15,18,30,36H,7-10H2,1-4H3/b30-24-/t15-/m1/s1.

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

tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).