(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C18H12BrF2N3O3 — CID 146584512

IUPAC(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ncc(Br)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C18H12BrF2N3O3/c19-10-8-23-13(9-3-2-6-22-16(9)10)7-14(18(26)27)24-17(25)15-11(20)4-1-5-12(15)21/h1-6,8,14H,7H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeySOSBRLIHJIHVON-AWEZNQCLSA-N
MW436.21 g/mol
LogP3.10
Rot. Bonds5

About (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146584512) has the molecular formula C18H12BrF2N3O3 and a molecular weight of 436.21 g/mol. Its IUPAC name is (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146584512
Molecular FormulaC18H12BrF2N3O3
Molecular Weight436.21 g/mol
Exact Mass435.00
IUPAC Name(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ncc(Br)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C18H12BrF2N3O3/c19-10-8-23-13(9-3-2-6-22-16(9)10)7-14(18(26)27)24-17(25)15-11(20)4-1-5-12(15)21/h1-6,8,14H,7H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeySOSBRLIHJIHVON-AWEZNQCLSA-N
XLogP3.10
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146584512) is (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ncc(Br)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is SOSBRLIHJIHVON-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12BrF2N3O3/c19-10-8-23-13(9-3-2-6-22-16(9)10)7-14(18(26)27)24-17(25)15-11(20)4-1-5-12(15)21/h1-6,8,14H,7H2,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 436.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(8-bromo-1,6-naphthyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).