2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C23H25F5N6O2 — CID 118873870

About 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118873870) has the molecular formula C23H25F5N6O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 118873870
• Molecular Formula: C23H25F5N6O2
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: O=C(C(F)F)N1CCCCC1c1cc(Nc2cc(C(F)(F)F)ccn2)nc(N2CC3CCC(C2)O3)n1
• InChI: InChI=1S/C23H25F5N6O2/c24-20(25)21(35)34-8-2-1-3-17(34)16-10-19(31-18-9-13(6-7-29-18)23(26,27)28)32-22(30-16)33-11-14-4-5-15(12-33)36-14/h6-7,9-10,14-15,17,20H,1-5,8,11-12H2,(H,29,30,31,32)
• InChIKey: VIJUBVGOZFWZQH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118873870) is 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is O=C(C(F)F)N1CCCCC1c1cc(Nc2cc(C(F)(F)F)ccn2)nc(N2CC3CCC(C2)O3)n1.

What is the InChIKey of 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is VIJUBVGOZFWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O2/c24-20(25)21(35)34-8-2-1-3-17(34)16-10-19(31-18-9-13(6-7-29-18)23(26,27)28)32-22(30-16)33-11-14-4-5-15(12-33)36-14/h6-7,9-10,14-15,17,20H,1-5,8,11-12H2,(H,29,30,31,32).

What are the key properties of 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?

2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 512.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118873870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).