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

C29H37F2N3O3 — CID 170050864

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

(2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 170050864) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170050864
• Molecular Formula: C29H37F2N3O3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H37F2N3O3/c30-21-10-12-23(26-8-4-16-37-26)24(17-21)27(29(35)36)34-15-13-20(18-34)25(31)7-2-1-6-22-11-9-19-5-3-14-32-28(19)33-22/h9-12,17,20,25-27H,1-8,13-16,18H2,(H,32,33)(H,35,36)/t20-,25?,26-,27+/m1/s1
• InChIKey: LPRMNDZNQNIBSH-STPXHTAQSA-N
• XLogP: 5.63
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 170050864) is (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](C(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is LPRMNDZNQNIBSH-STPXHTAQSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c30-21-10-12-23(26-8-4-16-37-26)24(17-21)27(29(35)36)34-15-13-20(18-34)25(31)7-2-1-6-22-11-9-19-5-3-14-32-28(19)33-22/h9-12,17,20,25-27H,1-8,13-16,18H2,(H,32,33)(H,35,36)/t20-,25?,26-,27+/m1/s1.

What are the key properties of (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

(2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 513.63 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-fluoro-2-[(2R)-oxolan-2-yl]phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170050864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).