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

C28H39FN4O3 — CID 175128723

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

2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175128723) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 175128723
• Molecular Formula: C28H39FN4O3
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.30
• IUPAC Name: 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)(F)CCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1
• InChI: InChI=1S/C28H39FN4O3/c1-28(2,29)14-12-23-22(8-5-15-30-23)26(27(34)35)33-17-13-21(19-33)36-18-4-3-7-20-10-11-24-25(32-20)9-6-16-31-24/h5,8,10-11,15,21,26,31H,3-4,6-7,9,12-14,16-19H2,1-2H3,(H,34,35)/t21-,26?/m1/s1
• InChIKey: PMXKSKMCDYTURS-OSMGYRLQSA-N
• XLogP: 4.75
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	4.75
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 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 175128723) is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(F)CCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1.

What is the InChIKey of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is PMXKSKMCDYTURS-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-28(2,29)14-12-23-22(8-5-15-30-23)26(27(34)35)33-17-13-21(19-33)36-18-4-3-7-20-10-11-24-25(32-20)9-6-16-31-24/h5,8,10-11,15,21,26,31H,3-4,6-7,9,12-14,16-19H2,1-2H3,(H,34,35)/t21-,26?/m1/s1.

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

2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 498.64 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175128723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).