2-[4-[5-[(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]-2-pyridinyl]acetonitrile

C28H22F2N6 — CID 135288562

About 2-[4-[5-[(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]-2-pyridinyl]acetonitrile

2-[4-[5-[(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]-2-pyridinyl]acetonitrile (PubChem CID 135288562) has the molecular formula C28H22F2N6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-[5-[(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]-2-pyridinyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[(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]-2-pyridinyl]acetonitrile
• PubChem CID: 135288562
• Molecular Formula: C28H22F2N6
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-[4-[5-[(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]-2-pyridinyl]acetonitrile
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cnc(-c3ccnc(CC#N)c3)cn1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H22F2N6/c1-27(2)19-6-9-28(27,24-15-33-23(14-34-24)16-8-11-32-17(12-16)7-10-31)26-18(19)13-22(35-36-26)25-20(29)4-3-5-21(25)30/h3-5,8,11-15,19H,6-7,9H2,1-2H3/t19-,28-/m0/s1
• InChIKey: AJBBLBQZBYRGII-VKGTZQKMSA-N
• XLogP: 5.54
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(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]-2-pyridinyl]acetonitrile?

The IUPAC name of 2-[4-[5-[(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]-2-pyridinyl]acetonitrile (CID 135288562) is 2-[4-[5-[(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]-2-pyridinyl]acetonitrile.

What is the SMILES notation for 2-[4-[5-[(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]-2-pyridinyl]acetonitrile?

The canonical SMILES for 2-[4-[5-[(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]-2-pyridinyl]acetonitrile is CC1(C)[C@H]2CC[C@]1(c1cnc(-c3ccnc(CC#N)c3)cn1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 2-[4-[5-[(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]-2-pyridinyl]acetonitrile?

The InChIKey is AJBBLBQZBYRGII-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H22F2N6/c1-27(2)19-6-9-28(27,24-15-33-23(14-34-24)16-8-11-32-17(12-16)7-10-31)26-18(19)13-22(35-36-26)25-20(29)4-3-5-21(25)30/h3-5,8,11-15,19H,6-7,9H2,1-2H3/t19-,28-/m0/s1.

What are the key properties of 2-[4-[5-[(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]-2-pyridinyl]acetonitrile?

2-[4-[5-[(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]-2-pyridinyl]acetonitrile has a molecular weight of 480.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(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]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 135288562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).