2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C26H33FN4O3 — CID 177029341

IUPAC2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
SMILES[H]/N=C(/C)c1ccc(F)cc1C(C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C26H33FN4O3/c1-17(28)22-11-9-19(27)14-23(22)24(26(32)33)31-15-21(16-31)34-13-4-2-3-7-20-10-8-18-6-5-12-29-25(18)30-20/h8-11,14,21,24,28H,2-7,12-13,15-16H2,1H3,(H,29,30)(H,32,33)/b28-17-
InChIKeyQOZLTGYETCPEJL-QRQIAZFYSA-N
MW468.57 g/mol
LogP4.21
Rot. Bonds11

About 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029341) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
PubChem CID177029341
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
SMILES[H]/N=C(/C)c1ccc(F)cc1C(C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C26H33FN4O3/c1-17(28)22-11-9-19(27)14-23(22)24(26(32)33)31-15-21(16-31)34-13-4-2-3-7-20-10-8-18-6-5-12-29-25(18)30-20/h8-11,14,21,24,28H,2-7,12-13,15-16H2,1H3,(H,29,30)(H,32,33)/b28-17-
InChIKeyQOZLTGYETCPEJL-QRQIAZFYSA-N
XLogP4.21
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029505
2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029092
(2S)-2-(2-cyclohexyl-5-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157242732
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417491
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
(2S)-2-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431824
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417499
2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417365
ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029421
(2R)-2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433165

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The IUPAC name of 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029341) is 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is [H]/N=C(/C)c1ccc(F)cc1C(C(=O)O)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The InChIKey is QOZLTGYETCPEJL-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-17(28)22-11-9-19(27)14-23(22)24(26(32)33)31-15-21(16-31)34-13-4-2-3-7-20-10-8-18-6-5-12-29-25(18)30-20/h8-11,14,21,24,28H,2-7,12-13,15-16H2,1H3,(H,29,30)(H,32,33)/b28-17-.
What are the key properties of 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 468.57 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethanimidoyl-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).