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

C33H46F2N4O3 — CID 146486188

About tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 146486188) has the molecular formula C33H46F2N4O3 and a molecular weight of 584.75 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146486188
• Molecular Formula: C33H46F2N4O3
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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)cnc1C1CCCCO1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C33H46F2N4O3/c1-33(2,3)42-32(40)30(26-19-24(34)20-37-29(26)28-12-6-7-18-41-28)39-17-15-23(21-39)27(35)11-5-4-10-25-14-13-22-9-8-16-36-31(22)38-25/h13-14,19-20,23,27-28,30H,4-12,15-18,21H2,1-3H3,(H,36,38)
• InChIKey: KNBXJMIWONGIHM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	6.67
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-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 146486188) is tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-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)cnc1C1CCCCO1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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 KNBXJMIWONGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N4O3/c1-33(2,3)42-32(40)30(26-19-24(34)20-37-29(26)28-12-6-7-18-41-28)39-17-15-23(21-39)27(35)11-5-4-10-25-14-13-22-9-8-16-36-31(22)38-25/h13-14,19-20,23,27-28,30H,4-12,15-18,21H2,1-3H3,(H,36,38).

What are the key properties of tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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-[5-fluoro-2-(oxan-2-yl)-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 584.75 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-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 146486188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).