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

C28H36FN3O4 — CID 146431824

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

(2S)-2-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431824) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(3S)-oxolan-3-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-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431824
• Molecular Formula: C28H36FN3O4
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.27
• IUPAC Name: (2S)-2-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H36FN3O4/c29-21-7-9-24(20-11-15-35-18-20)25(16-21)26(28(33)34)32-13-10-23(17-32)36-14-2-1-5-22-8-6-19-4-3-12-30-27(19)31-22/h6-9,16,20,23,26H,1-5,10-15,17-18H2,(H,30,31)(H,33,34)/t20-,23-,26+/m1/s1
• InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
• XLogP: 4.32
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3S)-oxolan-3-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-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431824) is (2S)-2-[5-fluoro-2-[(3S)-oxolan-3-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-[5-fluoro-2-[(3S)-oxolan-3-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-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[5-fluoro-2-[(3S)-oxolan-3-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 WCPPIWIMDFTABK-WIOYSNFSSA-N. The full InChI is InChI=1S/C28H36FN3O4/c29-21-7-9-24(20-11-15-35-18-20)25(16-21)26(28(33)34)32-13-10-23(17-32)36-14-2-1-5-22-8-6-19-4-3-12-30-27(19)31-22/h6-9,16,20,23,26H,1-5,10-15,17-18H2,(H,30,31)(H,33,34)/t20-,23-,26+/m1/s1.

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

(2S)-2-[5-fluoro-2-[(3S)-oxolan-3-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 497.61 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-fluoro-2-[(3S)-oxolan-3-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 146431824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).