tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate

C26H29BrFN5O3 — CID 45376576

IUPACtert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C26H29BrFN5O3/c1-26(2,3)36-25(35)33-13-10-18(11-14-33)31-21-20-19(5-4-12-29-20)23(27)32-22(21)24(34)30-15-16-6-8-17(28)9-7-16/h4-9,12,18,31H,10-11,13-15H2,1-3H3,(H,30,34)
InChIKeyQENIZSRFYYNWIO-UHFFFAOYSA-N
MW558.45 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate (PubChem CID 45376576) has the molecular formula C26H29BrFN5O3 and a molecular weight of 558.45 g/mol. Its IUPAC name is tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate
PubChem CID45376576
Molecular FormulaC26H29BrFN5O3
Molecular Weight558.45 g/mol
Exact Mass557.14
IUPAC Nametert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C26H29BrFN5O3/c1-26(2,3)36-25(35)33-13-10-18(11-14-33)31-21-20-19(5-4-12-29-20)23(27)32-22(21)24(34)30-15-16-6-8-17(28)9-7-16/h4-9,12,18,31H,10-11,13-15H2,1-3H3,(H,30,34)
InChIKeyQENIZSRFYYNWIO-UHFFFAOYSA-N
XLogP5.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate (CID 45376576) is tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1.
What is the InChIKey of tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate?
The InChIKey is QENIZSRFYYNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN5O3/c1-26(2,3)36-25(35)33-13-10-18(11-14-33)31-21-20-19(5-4-12-29-20)23(27)32-22(21)24(34)30-15-16-6-8-17(28)9-7-16/h4-9,12,18,31H,10-11,13-15H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate has a molecular weight of 558.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 45376576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).