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

C27H36FN3O3 — CID 170051511

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

(2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 170051511) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170051511
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• SMILES: C[C@@H](CCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2cc(F)ccc2CO)C1
• InChI: InChI=1S/C27H36FN3O3/c1-18(5-2-3-7-23-11-9-19-6-4-13-29-26(19)30-23)20-12-14-31(16-20)25(27(33)34)24-15-22(28)10-8-21(24)17-32/h8-11,15,18,20,25,32H,2-7,12-14,16-17H2,1H3,(H,29,30)(H,33,34)/t18-,20?,25+/m0/s1
• InChIKey: QCJUEDKADRIXMG-COAOWADVSA-N
• XLogP: 4.57
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
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 (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (CID 170051511) is (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is C[C@@H](CCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2cc(F)ccc2CO)C1.

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

The InChIKey is QCJUEDKADRIXMG-COAOWADVSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-18(5-2-3-7-23-11-9-19-6-4-13-29-26(19)30-23)20-12-14-31(16-20)25(27(33)34)24-15-22(28)10-8-21(24)17-32/h8-11,15,18,20,25,32H,2-7,12-14,16-17H2,1H3,(H,29,30)(H,33,34)/t18-,20?,25+/m0/s1.

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

(2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 469.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-fluoro-2-(hydroxymethyl)phenyl]-2-[3-[(2S)-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170051511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).