(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid

C25H32FN3O3 — CID 142418889

IUPAC(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
SMILESCCc1cc(F)ccc1[C@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H32FN3O3/c1-2-17-14-19(26)9-11-22(17)23(25(30)31)29-15-21(16-29)32-13-4-3-7-20-10-8-18-6-5-12-27-24(18)28-20/h8-11,14,21,23H,2-7,12-13,15-16H2,1H3,(H,27,28)(H,30,31)/t23-/m1/s1
InChIKeyVRCBWNDFXNEYNR-HSZRJFAPSA-N
MW441.55 g/mol
LogP3.99
Rot. Bonds10

About (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid

(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid (PubChem CID 142418889) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
PubChem CID142418889
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
SMILESCCc1cc(F)ccc1[C@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H32FN3O3/c1-2-17-14-19(26)9-11-22(17)23(25(30)31)29-15-21(16-29)32-13-4-3-7-20-10-8-18-6-5-12-27-24(18)28-20/h8-11,14,21,23H,2-7,12-13,15-16H2,1H3,(H,27,28)(H,30,31)/t23-/m1/s1
InChIKeyVRCBWNDFXNEYNR-HSZRJFAPSA-N
XLogP3.99
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid (CID 142418889) is (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid is CCc1cc(F)ccc1[C@H](C(=O)O)N1CC(OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid?
The InChIKey is VRCBWNDFXNEYNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-2-17-14-19(26)9-11-22(17)23(25(30)31)29-15-21(16-29)32-13-4-3-7-20-10-8-18-6-5-12-27-24(18)28-20/h8-11,14,21,23H,2-7,12-13,15-16H2,1H3,(H,27,28)(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid?
(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid has a molecular weight of 441.55 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 142418889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).