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

C28H36FN3O4 — CID 146417227

IUPAC2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O4/c29-21-7-9-24(20-11-15-35-18-20)25(16-21)26(28(33)34)32-13-10-23(17-32)36-14-2-1-5-22-8-6-19-4-3-12-30-27(19)31-22/h6-9,16,20,23,26H,1-5,10-15,17-18H2,(H,30,31)(H,33,34)/t20?,23-,26?/m1/s1
InChIKeyWCPPIWIMDFTABK-FUBUYXNDSA-N
MW497.61 g/mol
LogP4.32
Rot. Bonds10

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

2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417227) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417227
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O4/c29-21-7-9-24(20-11-15-35-18-20)25(16-21)26(28(33)34)32-13-10-23(17-32)36-14-2-1-5-22-8-6-19-4-3-12-30-27(19)31-22/h6-9,16,20,23,26H,1-5,10-15,17-18H2,(H,30,31)(H,33,34)/t20?,23-,26?/m1/s1
InChIKeyWCPPIWIMDFTABK-FUBUYXNDSA-N
XLogP4.32
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(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 146417227) is 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is WCPPIWIMDFTABK-FUBUYXNDSA-N. The full InChI is InChI=1S/C28H36FN3O4/c29-21-7-9-24(20-11-15-35-18-20)25(16-21)26(28(33)34)32-13-10-23(17-32)36-14-2-1-5-22-8-6-19-4-3-12-30-27(19)31-22/h6-9,16,20,23,26H,1-5,10-15,17-18H2,(H,30,31)(H,33,34)/t20?,23-,26?/m1/s1.
What are the key properties of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 497.61 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).