(2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C89H117F4N9O12 — CID 159053270

About (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159053270) has the molecular formula C89H117F4N9O12 and a molecular weight of 1580.96 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 Name: (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159053270
• Molecular Formula: C89H117F4N9O12
• Molecular Weight: 1580.96 g/mol
• Exact Mass: 1579.88
• IUPAC Name: (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1.O=C(O)[C@H](c1c(F)cccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H43N3O4.C29H36F3N3O4.C29H38FN3O4/c1-31(2)16-14-27(38-21-31)25-10-3-4-11-26(25)28(30(35)36)34-18-15-24(20-34)37-19-6-5-9-23-13-12-22-8-7-17-32-29(22)33-23;30-20-7-9-23(25-10-12-29(31,32)18-39-25)24(16-20)26(28(36)37)35-14-11-22(17-35)38-15-2-1-5-21-8-6-19-4-3-13-33-27(19)34-21;30-24-10-5-9-23(25-11-2-4-18-37-25)26(24)27(29(34)35)33-16-14-22(19-33)36-17-3-1-8-21-13-12-20-7-6-15-31-28(20)32-21/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36);6-9,16,22,25-26H,1-5,10-15,17-18H2,(H,33,34)(H,36,37);5,9-10,12-13,22,25,27H,1-4,6-8,11,14-19H2,(H,31,32)(H,34,35)/t24-,27+,28+;22-,25+,26+;22-,25+,27+/m111/s1
• InChIKey: JXNSMRISGDEUBW-NYZFJXRKSA-N
• XLogP: 15.92
• TPSA: 251.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.96
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159053270) is (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1.O=C(O)[C@H](c1c(F)cccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 JXNSMRISGDEUBW-NYZFJXRKSA-N. The full InChI is InChI=1S/C31H43N3O4.C29H36F3N3O4.C29H38FN3O4/c1-31(2)16-14-27(38-21-31)25-10-3-4-11-26(25)28(30(35)36)34-18-15-24(20-34)37-19-6-5-9-23-13-12-22-8-7-17-32-29(22)33-23;30-20-7-9-23(25-10-12-29(31,32)18-39-25)24(16-20)26(28(36)37)35-14-11-22(17-35)38-15-2-1-5-21-8-6-19-4-3-13-33-27(19)34-21;30-24-10-5-9-23(25-11-2-4-18-37-25)26(24)27(29(34)35)33-16-14-22(19-33)36-17-3-1-8-21-13-12-20-7-6-15-31-28(20)32-21/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36);6-9,16,22,25-26H,1-5,10-15,17-18H2,(H,33,34)(H,36,37);5,9-10,12-13,22,25,27H,1-4,6-8,11,14-19H2,(H,31,32)(H,34,35)/t24-,27+,28+;22-,25+,26+;22-,25+,27+/m111/s1.

What are the key properties of (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 1580.96 g/mol, XLogP of 15.92, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2S)-5,5-difluorooxan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-fluoro-6-[(2S)-oxan-2-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 159053270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).