tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

C32H44F2N4O2 — CID 146486028

About tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 146486028) has the molecular formula C32H44F2N4O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146486028
• Molecular Formula: C32H44F2N4O2
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)C(c1cc(F)cnc1C1CCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C32H44F2N4O2/c1-32(2,3)40-31(39)29(26-18-24(33)19-36-28(26)21-8-6-9-21)38-17-15-23(20-38)27(34)12-5-4-11-25-14-13-22-10-7-16-35-30(22)37-25/h13-14,18-19,21,23,27,29H,4-12,15-17,20H2,1-3H3,(H,35,37)
• InChIKey: BNAAOYRPKLEDEU-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
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 tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 146486028) is tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is CC(C)(C)OC(=O)C(c1cc(F)cnc1C1CCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The InChIKey is BNAAOYRPKLEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N4O2/c1-32(2,3)40-31(39)29(26-18-24(33)19-36-28(26)21-8-6-9-21)38-17-15-23(20-38)27(34)12-5-4-11-25-14-13-22-10-7-16-35-30(22)37-25/h13-14,18-19,21,23,27,29H,4-12,15-17,20H2,1-3H3,(H,35,37).

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

tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate has a molecular weight of 554.73 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-cyclobutyl-5-fluoro-3-pyridinyl)-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146486028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).