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

C29H38FN3O4 — CID 146417228

IUPAC2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1C1CCCO1)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-5-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-2-7-22-11-9-20-6-4-14-31-28(20)32-22/h9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)
InChIKeyFKJNRJIBGADMAD-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.06
Rot. Bonds11

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

2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417228) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417228
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1C1CCCO1)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-5-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-2-7-22-11-9-20-6-4-14-31-28(20)32-22/h9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)
InChIKeyFKJNRJIBGADMAD-UHFFFAOYSA-N
XLogP5.06
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.06
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-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 146417228) is 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1C1CCCO1)N1CCC(OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is FKJNRJIBGADMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-21-10-12-24(26-8-5-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-2-7-22-11-9-20-6-4-14-31-28(20)32-22/h9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35).
What are the key properties of 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 511.64 g/mol, XLogP of 5.06, 11 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-2-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).