tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C24H28ClFN6O3 — CID 166750006

About tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 166750006) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 166750006
• Molecular Formula: C24H28ClFN6O3
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.19
• IUPAC Name: tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5CCC(F)C5)nc34)no2)CC1
• InChI: InChI=1S/C24H28ClFN6O3/c1-24(2,3)34-23(33)31-9-6-14(7-10-31)22-29-21(30-35-22)19-16(25)12-27-17-4-5-18(28-20(17)19)32-11-8-15(26)13-32/h4-5,12,14-15H,6-11,13H2,1-3H3
• InChIKey: LPVMNXZCJWZZKZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 166750006) is tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5CCC(F)C5)nc34)no2)CC1.

What is the InChIKey of tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

The InChIKey is LPVMNXZCJWZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O3/c1-24(2,3)34-23(33)31-9-6-14(7-10-31)22-29-21(30-35-22)19-16(25)12-27-17-4-5-18(28-20(17)19)32-11-8-15(26)13-32/h4-5,12,14-15H,6-11,13H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166750006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).