2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C27H34FN3O3 — CID 146417196

IUPAC2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1C1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33)
InChIKeyQHMMZOKWGDLZLQ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.50
Rot. Bonds10

About 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417196) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417196
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1C1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33)
InChIKeyQHMMZOKWGDLZLQ-UHFFFAOYSA-N
XLogP4.50
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.50
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 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417196) is 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1C1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is QHMMZOKWGDLZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33).
What are the key properties of 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 467.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).