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

C32H43F3N4O2 — CID 146564615

About tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 146564615) has the molecular formula C32H43F3N4O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146564615
• Molecular Formula: C32H43F3N4O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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(c1cccnc1C1CC(F)(F)C1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C32H43F3N4O2/c1-31(2,3)41-30(40)28(25-10-7-15-36-27(25)23-18-32(34,35)19-23)39-17-14-22(20-39)26(33)11-5-4-9-24-13-12-21-8-6-16-37-29(21)38-24/h7,10,12-13,15,22-23,26,28H,4-6,8-9,11,14,16-20H2,1-3H3,(H,37,38)
• InChIKey: UBPWZZYUCKRNMV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	6.80
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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 146564615) is tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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(c1cccnc1C1CC(F)(F)C1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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 UBPWZZYUCKRNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O2/c1-31(2,3)41-30(40)28(25-10-7-15-36-27(25)23-18-32(34,35)19-23)39-17-14-22(20-39)26(33)11-5-4-9-24-13-12-21-8-6-16-37-29(21)38-24/h7,10,12-13,15,22-23,26,28H,4-6,8-9,11,14,16-20H2,1-3H3,(H,37,38).

What are the key properties of tert-butyl 2-[2-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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 572.72 g/mol, XLogP of 6.80, 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-(3,3-difluorocyclobutyl)-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 146564615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).