3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

C24H28F3N3O2 — CID 139450748

IUPAC3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)c(F)c1)N1CC(F)(CCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C24H28F3N3O2/c25-19-9-7-17(12-20(19)26)21(13-22(31)32)30-14-24(27,15-30)10-2-1-5-18-8-6-16-4-3-11-28-23(16)29-18/h6-9,12,21H,1-5,10-11,13-15H2,(H,28,29)(H,31,32)
InChIKeyJAFDHEOIBNBRCA-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.67
Rot. Bonds9

About 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (PubChem CID 139450748) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
PubChem CID139450748
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)c(F)c1)N1CC(F)(CCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C24H28F3N3O2/c25-19-9-7-17(12-20(19)26)21(13-22(31)32)30-14-24(27,15-30)10-2-1-5-18-8-6-16-4-3-11-28-23(16)29-18/h6-9,12,21H,1-5,10-11,13-15H2,(H,28,29)(H,31,32)
InChIKeyJAFDHEOIBNBRCA-UHFFFAOYSA-N
XLogP4.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 146607907
2-[3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 135312472
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450744
3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
CID 134500281
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid
CID 139433448
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 134499916
2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid
CID 161168542
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid
CID 134501412
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134501512
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10207030

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (CID 139450748) is 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is O=C(O)CC(c1ccc(F)c(F)c1)N1CC(F)(CCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?
The InChIKey is JAFDHEOIBNBRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c25-19-9-7-17(12-20(19)26)21(13-22(31)32)30-14-24(27,15-30)10-2-1-5-18-8-6-16-4-3-11-28-23(16)29-18/h6-9,12,21H,1-5,10-11,13-15H2,(H,28,29)(H,31,32).
What are the key properties of 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?
3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid has a molecular weight of 447.50 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 139450748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).