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

C28H36F2N4O2 — CID 146564571

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

(2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146564571) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146564571
• Molecular Formula: C28H36F2N4O2
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-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)cnc1C1CCC1)N1CC[C@@H]([C@@H](F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H36F2N4O2/c29-21-15-23(25(32-16-21)18-5-3-6-18)26(28(35)36)34-14-12-20(17-34)24(30)9-2-1-8-22-11-10-19-7-4-13-31-27(19)33-22/h10-11,15-16,18,20,24,26H,1-9,12-14,17H2,(H,31,33)(H,35,36)/t20-,24+,26-/m1/s1
• InChIKey: NKUXEOWYWNKVDE-UGIARPQZSA-N
• XLogP: 5.44
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.44
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 (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146564571) is (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-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 (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-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)cnc1C1CCC1)N1CC[C@@H]([C@@H](F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is NKUXEOWYWNKVDE-UGIARPQZSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c29-21-15-23(25(32-16-21)18-5-3-6-18)26(28(35)36)34-14-12-20(17-34)24(30)9-2-1-8-22-11-10-19-7-4-13-31-27(19)33-22/h10-11,15-16,18,20,24,26H,1-9,12-14,17H2,(H,31,33)(H,35,36)/t20-,24+,26-/m1/s1.

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

(2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[(3R)-3-[(1S)-1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146564571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).