6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

C23H21ClF2N4O3 — CID 163826216

About 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide

6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (PubChem CID 163826216) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
• PubChem CID: 163826216
• Molecular Formula: C23H21ClF2N4O3
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.13
• IUPAC Name: 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide
• SMILES: CC(F)(F)OC1CC(c2nnc(C34CC(NC(=O)c5ccc6cc(Cl)ccc6n5)(C3)C4)o2)C1
• InChI: InChI=1S/C23H21ClF2N4O3/c1-21(25,26)33-15-7-13(8-15)19-29-30-20(32-19)22-9-23(10-22,11-22)28-18(31)17-4-2-12-6-14(24)3-5-16(12)27-17/h2-6,13,15H,7-11H2,1H3,(H,28,31)
• InChIKey: BDEYKJYGHDXPRT-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The IUPAC name of 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide (CID 163826216) is 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is CC(F)(F)OC1CC(c2nnc(C34CC(NC(=O)c5ccc6cc(Cl)ccc6n5)(C3)C4)o2)C1.

What is the InChIKey of 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

The InChIKey is BDEYKJYGHDXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-21(25,26)33-15-7-13(8-15)19-29-30-20(32-19)22-9-23(10-22,11-22)28-18(31)17-4-2-12-6-14(24)3-5-16(12)27-17/h2-6,13,15H,7-11H2,1H3,(H,28,31).

What are the key properties of 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide?

6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-2-carboxamide is sourced from PubChem (CID 163826216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).