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

C28H34F3N3O4 — CID 146417169

IUPAC2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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)ccc1C1CC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H34F3N3O4/c29-19-7-9-22(24-15-28(30,31)17-38-24)23(14-19)25(27(35)36)34-12-10-21(16-34)37-13-2-1-5-20-8-6-18-4-3-11-32-26(18)33-20/h6-9,14,21,24-25H,1-5,10-13,15-17H2,(H,32,33)(H,35,36)/t21-,24?,25?/m1/s1
InChIKeyRCSCMEHLUDDHNV-BURHJUHKSA-N
MW533.59 g/mol
LogP4.91
Rot. Bonds10

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

2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417169) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417169
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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)ccc1C1CC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H34F3N3O4/c29-19-7-9-22(24-15-28(30,31)17-38-24)23(14-19)25(27(35)36)34-12-10-21(16-34)37-13-2-1-5-20-8-6-18-4-3-11-32-26(18)33-20/h6-9,14,21,24-25H,1-5,10-13,15-17H2,(H,32,33)(H,35,36)/t21-,24?,25?/m1/s1
InChIKeyRCSCMEHLUDDHNV-BURHJUHKSA-N
XLogP4.91
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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-[2-(4,4-difluorooxolan-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 146417169) is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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)ccc1C1CC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is RCSCMEHLUDDHNV-BURHJUHKSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c29-19-7-9-22(24-15-28(30,31)17-38-24)23(14-19)25(27(35)36)34-12-10-21(16-34)37-13-2-1-5-20-8-6-18-4-3-11-32-26(18)33-20/h6-9,14,21,24-25H,1-5,10-13,15-17H2,(H,32,33)(H,35,36)/t21-,24?,25?/m1/s1.
What are the key properties of 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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 533.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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 146417169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).