tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate

C23H26BrFN4O4 — CID 175357236

IUPACtert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2F)C1
InChIInChI=1S/C23H26BrFN4O4/c1-23(2,3)33-22(32)29-11-5-6-14(13-29)20(30)28-17-10-9-15(12-16(17)25)26-21(31)18-7-4-8-19(24)27-18/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyZOYZAJSRHNMNRR-UHFFFAOYSA-N
MW521.39 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 175357236) has the molecular formula C23H26BrFN4O4 and a molecular weight of 521.39 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID175357236
Molecular FormulaC23H26BrFN4O4
Molecular Weight521.39 g/mol
Exact Mass520.11
IUPAC Nametert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2F)C1
InChIInChI=1S/C23H26BrFN4O4/c1-23(2,3)33-22(32)29-11-5-6-14(13-29)20(30)28-17-10-9-15(12-16(17)25)26-21(31)18-7-4-8-19(24)27-18/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyZOYZAJSRHNMNRR-UHFFFAOYSA-N
XLogP4.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
1-(6-bromopyridine-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 103875343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate (CID 175357236) is tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(NC(=O)c3cccc(Br)n3)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZOYZAJSRHNMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O4/c1-23(2,3)33-22(32)29-11-5-6-14(13-29)20(30)28-17-10-9-15(12-16(17)25)26-21(31)18-7-4-8-19(24)27-18/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,26,31)(H,28,30).
What are the key properties of tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 521.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(6-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175357236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).