N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine

C28H26F4N6O — CID 158334076

About N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine

N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine (PubChem CID 158334076) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine
• PubChem CID: 158334076
• Molecular Formula: C28H26F4N6O
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine
• SMILES: CC(F)(F)CNCc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C28H26F4N6O/c1-26(2)17-7-8-28(26,24-16(17)9-20(37-38-24)23-18(29)5-4-6-19(23)30)22-12-33-11-21(36-22)25-35-15(13-39-25)10-34-14-27(3,31)32/h4-6,9,11-13,17,34H,7-8,10,14H2,1-3H3/t17-,28-/m0/s1
• InChIKey: AGQOYNWNGUABQF-HPGBDJQBSA-N
• XLogP: 5.81
• TPSA: 89.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine?

The IUPAC name of N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine (CID 158334076) is N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine.

What is the SMILES notation for N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine?

The canonical SMILES for N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine is CC(F)(F)CNCc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine?

The InChIKey is AGQOYNWNGUABQF-HPGBDJQBSA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-26(2)17-7-8-28(26,24-16(17)9-20(37-38-24)23-18(29)5-4-6-19(23)30)22-12-33-11-21(36-22)25-35-15(13-39-25)10-34-14-27(3,31)32/h4-6,9,11-13,17,34H,7-8,10,14H2,1-3H3/t17-,28-/m0/s1.

What are the key properties of N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine?

N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine has a molecular weight of 538.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]methyl]-2,2-difluoropropan-1-amine is sourced from PubChem (CID 158334076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).