6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C25H18BrFN4O2 — CID 166831140

IUPAC6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H18BrFN4O2/c1-15(18-6-2-16(12-28)3-7-18)30-24(32)22-11-19-10-20(26)13-29-23(19)31(25(22)33)14-17-4-8-21(27)9-5-17/h2-11,13,15H,14H2,1H3,(H,30,32)/t15-/m1/s1
InChIKeyNNMQMNFDJPISBH-OAHLLOKOSA-N
MW505.35 g/mol
LogP4.71
Rot. Bonds5

About 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 166831140) has the molecular formula C25H18BrFN4O2 and a molecular weight of 505.35 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID166831140
Molecular FormulaC25H18BrFN4O2
Molecular Weight505.35 g/mol
Exact Mass504.06
IUPAC Name6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H18BrFN4O2/c1-15(18-6-2-16(12-28)3-7-18)30-24(32)22-11-19-10-20(26)13-29-23(19)31(25(22)33)14-17-4-8-21(27)9-5-17/h2-11,13,15H,14H2,1H3,(H,30,32)/t15-/m1/s1
InChIKeyNNMQMNFDJPISBH-OAHLLOKOSA-N
XLogP4.71
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 166831140) is 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide is C[C@@H](NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O)c1ccc(C#N)cc1.
What is the InChIKey of 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NNMQMNFDJPISBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H18BrFN4O2/c1-15(18-6-2-16(12-28)3-7-18)30-24(32)22-11-19-10-20(26)13-29-23(19)31(25(22)33)14-17-4-8-21(27)9-5-17/h2-11,13,15H,14H2,1H3,(H,30,32)/t15-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 505.35 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(4-cyanophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).