(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)

C102H126F10N12O12 — CID 160692312

About (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)

(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid) (PubChem CID 160692312) has the molecular formula C102H126F10N12O12 and a molecular weight of 1902.18 g/mol. Its IUPAC name is (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid).

Molecular Properties

• Compound Name: (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)
• PubChem CID: 160692312
• Molecular Formula: C102H126F10N12O12
• Molecular Weight: 1902.18 g/mol
• Exact Mass: 1900.95
• IUPAC Name: (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)
• SMILES: CC(F)(F)c1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.CC(F)(F)c1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/2C26H33F2N3O3.2C25H30F3N3O3/c2*1-26(27,28)20-8-4-6-19(16-20)23(25(32)33)31-14-12-22(17-31)34-15-3-2-9-21-11-10-18-7-5-13-29-24(18)30-21;2*26-25(27,28)21-9-2-1-8-20(21)22(24(32)33)31-14-12-19(16-31)34-15-4-3-7-18-11-10-17-6-5-13-29-23(17)30-18/h2*4,6,8,10-11,16,22-23H,2-3,5,7,9,12-15,17H2,1H3,(H,29,30)(H,32,33);2*1-2,8-11,19,22H,3-7,12-16H2,(H,29,30)(H,32,33)/t22-,23+;22-,23-;2*19-,22+/m1111/s1
• InChIKey: RPOIAVFDUNYKRQ-YBQFNHHCSA-N
• XLogP: 18.98
• TPSA: 298.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1902.18
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)?

The IUPAC name of (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid) (CID 160692312) is (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid).

What is the SMILES notation for (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)?

The canonical SMILES for (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid) is CC(F)(F)c1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.CC(F)(F)c1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid)?

The InChIKey is RPOIAVFDUNYKRQ-YBQFNHHCSA-N. The full InChI is InChI=1S/2C26H33F2N3O3.2C25H30F3N3O3/c2*1-26(27,28)20-8-4-6-19(16-20)23(25(32)33)31-14-12-22(17-31)34-15-3-2-9-21-11-10-18-7-5-13-29-24(18)30-21;2*26-25(27,28)21-9-2-1-8-20(21)22(24(32)33)31-14-12-19(16-31)34-15-4-3-7-18-11-10-17-6-5-13-29-23(17)30-18/h2*4,6,8,10-11,16,22-23H,2-3,5,7,9,12-15,17H2,1H3,(H,29,30)(H,32,33);2*1-2,8-11,19,22H,3-7,12-16H2,(H,29,30)(H,32,33)/t22-,23+;22-,23-;2*19-,22+/m1111/s1.

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

(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid) has a molecular weight of 1902.18 g/mol, XLogP of 18.98, 38 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;bis((2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid) is sourced from PubChem (CID 160692312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).