2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

C25H29ClF3N5O2 — CID 162586031

About 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide (PubChem CID 162586031) has the molecular formula C25H29ClF3N5O2 and a molecular weight of 523.99 g/mol. Its IUPAC name is 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• PubChem CID: 162586031
• Molecular Formula: C25H29ClF3N5O2
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• SMILES: C=C(NCC(F)F)c1ccc(N2C3CCC2CC(NC(=O)C(C)(C)Oc2ncc(Cl)cc2F)C3)nc1
• InChI: InChI=1S/C25H29ClF3N5O2/c1-14(30-13-21(28)29)15-4-7-22(31-11-15)34-18-5-6-19(34)10-17(9-18)33-24(35)25(2,3)36-23-20(27)8-16(26)12-32-23/h4,7-8,11-12,17-19,21,30H,1,5-6,9-10,13H2,2-3H3,(H,33,35)
• InChIKey: KTZLGEGRLAKASO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide (CID 162586031) is 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide is C=C(NCC(F)F)c1ccc(N2C3CCC2CC(NC(=O)C(C)(C)Oc2ncc(Cl)cc2F)C3)nc1.

What is the InChIKey of 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The InChIKey is KTZLGEGRLAKASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O2/c1-14(30-13-21(28)29)15-4-7-22(31-11-15)34-18-5-6-19(34)10-17(9-18)33-24(35)25(2,3)36-23-20(27)8-16(26)12-32-23/h4,7-8,11-12,17-19,21,30H,1,5-6,9-10,13H2,2-3H3,(H,33,35).

What are the key properties of 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide has a molecular weight of 523.99 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-N-[8-[5-[1-(2,2-difluoroethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 162586031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).