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

C25H27BrFN5O3 — CID 45376443

IUPACtert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C25H27BrFN5O3/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)21-19-18(5-4-10-28-19)22(26)30-20(21)23(33)29-15-16-6-8-17(27)9-7-16/h4-10H,11-15H2,1-3H3,(H,29,33)
InChIKeyUMYFCDMPTFQFNR-UHFFFAOYSA-N
MW544.43 g/mol
LogP4.52
Rot. Bonds4

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

tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate (PubChem CID 45376443) has the molecular formula C25H27BrFN5O3 and a molecular weight of 544.43 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate
PubChem CID45376443
Molecular FormulaC25H27BrFN5O3
Molecular Weight544.43 g/mol
Exact Mass543.13
IUPAC Nametert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C25H27BrFN5O3/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)21-19-18(5-4-10-28-19)22(26)30-20(21)23(33)29-15-16-6-8-17(27)9-7-16/h4-10H,11-15H2,1-3H3,(H,29,33)
InChIKeyUMYFCDMPTFQFNR-UHFFFAOYSA-N
XLogP4.52
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate (CID 45376443) is tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(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]piperazine-1-carboxylate?
The InChIKey is UMYFCDMPTFQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN5O3/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)21-19-18(5-4-10-28-19)22(26)30-20(21)23(33)29-15-16-6-8-17(27)9-7-16/h4-10H,11-15H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]piperazine-1-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 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]piperazine-1-carboxylate is sourced from PubChem (CID 45376443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).