1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

C28H24BrFN4O5 — CID 67869523

IUPAC1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCC(NC(=O)OC(CNC(=O)c1cncc(Br)c1)c1cccc(F)c1)OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H24BrFN4O5/c1-17(38-28(37)34-24-11-5-7-18-6-2-3-10-23(18)24)33-27(36)39-25(19-8-4-9-22(30)13-19)16-32-26(35)20-12-21(29)15-31-14-20/h2-15,17,25H,16H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyWFDMAZDSHMVBIR-UHFFFAOYSA-N
MW595.43 g/mol
LogP5.93
Rot. Bonds8

About 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 67869523) has the molecular formula C28H24BrFN4O5 and a molecular weight of 595.43 g/mol. Its IUPAC name is 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID67869523
Molecular FormulaC28H24BrFN4O5
Molecular Weight595.43 g/mol
Exact Mass594.09
IUPAC Name1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
SMILESCC(NC(=O)OC(CNC(=O)c1cncc(Br)c1)c1cccc(F)c1)OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H24BrFN4O5/c1-17(38-28(37)34-24-11-5-7-18-6-2-3-10-23(18)24)33-27(36)39-25(19-8-4-9-22(30)13-19)16-32-26(35)20-12-21(29)15-31-14-20/h2-15,17,25H,16H2,1H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyWFDMAZDSHMVBIR-UHFFFAOYSA-N
XLogP5.93
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.43
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (CID 67869523) is 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is CC(NC(=O)OC(CNC(=O)c1cncc(Br)c1)c1cccc(F)c1)OC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is WFDMAZDSHMVBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN4O5/c1-17(38-28(37)34-24-11-5-7-18-6-2-3-10-23(18)24)33-27(36)39-25(19-8-4-9-22(30)13-19)16-32-26(35)20-12-21(29)15-31-14-20/h2-15,17,25H,16H2,1H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?
1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 595.43 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-bromopyridine-3-carbonyl)amino]-1-(3-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 67869523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).