2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid

C29H38FN3O4 — CID 175119950

IUPAC2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](CCOCCc2ccc3c(n2)CCCN3)C1
InChIInChI=1S/C29H38FN3O4/c30-21-6-8-23(27-5-1-2-15-37-27)24(18-21)28(29(34)35)33-14-10-20(19-33)11-16-36-17-12-22-7-9-25-26(32-22)4-3-13-31-25/h6-9,18,20,27-28,31H,1-5,10-17,19H2,(H,34,35)/t20-,27-,28?/m0/s1
InChIKeyKTGNGPWIUPXUMB-BNELOFJXSA-N
MW511.64 g/mol
LogP4.92
Rot. Bonds10

About 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid (PubChem CID 175119950) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid
PubChem CID175119950
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](CCOCCc2ccc3c(n2)CCCN3)C1
InChIInChI=1S/C29H38FN3O4/c30-21-6-8-23(27-5-1-2-15-37-27)24(18-21)28(29(34)35)33-14-10-20(19-33)11-16-36-17-12-22-7-9-25-26(32-22)4-3-13-31-25/h6-9,18,20,27-28,31H,1-5,10-17,19H2,(H,34,35)/t20-,27-,28?/m0/s1
InChIKeyKTGNGPWIUPXUMB-BNELOFJXSA-N
XLogP4.92
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.92
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-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid (CID 175119950) is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](CCOCCc2ccc3c(n2)CCCN3)C1.
What is the InChIKey of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KTGNGPWIUPXUMB-BNELOFJXSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-21-6-8-23(27-5-1-2-15-37-27)24(18-21)28(29(34)35)33-14-10-20(19-33)11-16-36-17-12-22-7-9-25-26(32-22)4-3-13-31-25/h6-9,18,20,27-28,31H,1-5,10-17,19H2,(H,34,35)/t20-,27-,28?/m0/s1.
What are the key properties of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 511.64 g/mol, XLogP of 4.92, 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-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[2-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]ethyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175119950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).