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

C33H45F3N4O3 — CID 146486084

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

tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (PubChem CID 146486084) has the molecular formula C33H45F3N4O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
• PubChem CID: 146486084
• Molecular Formula: C33H45F3N4O3
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.34
• IUPAC Name: tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
• SMILES: CC(C)(C)OC(=O)C(c1cc(F)cnc1C1CCCCO1)N1CCC(C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C33H45F3N4O3/c1-32(2,3)43-31(41)29(26-19-24(34)20-38-28(26)27-11-5-7-18-42-27)40-17-14-23(21-40)33(35,36)15-6-4-10-25-13-12-22-9-8-16-37-30(22)39-25/h12-13,19-20,23,27,29H,4-11,14-18,21H2,1-3H3,(H,37,39)
• InChIKey: SBXYOHFQZYWLEP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate?

The IUPAC name of tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate (CID 146486084) is tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate.

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

The canonical SMILES for tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)C(c1cc(F)cnc1C1CCCCO1)N1CCC(C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is SBXYOHFQZYWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N4O3/c1-32(2,3)43-31(41)29(26-19-24(34)20-38-28(26)27-11-5-7-18-42-27)40-17-14-23(21-40)33(35,36)15-6-4-10-25-13-12-22-9-8-16-37-30(22)39-25/h12-13,19-20,23,27,29H,4-11,14-18,21H2,1-3H3,(H,37,39).

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

tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate has a molecular weight of 602.74 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 146486084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).