3-[3-[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]pyrazol-1-yl]propanenitrile

C27H23F2N7 — CID 122677845

IUPAC3-[3-[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]pyrazol-1-yl]propanenitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn(CCC#N)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N7/c1-26(2)17-7-9-27(26,23-15-31-14-22(32-23)20-8-12-36(35-20)11-4-10-30)25-16(17)13-21(33-34-25)24-18(28)5-3-6-19(24)29/h3,5-6,8,12-15,17H,4,7,9,11H2,1-2H3/t17-,27-/m0/s1
InChIKeyRAGMGUZFTJZVMB-SOKVYYICSA-N
MW483.53 g/mol
LogP5.19
Rot. Bonds5

About 3-[3-[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]pyrazol-1-yl]propanenitrile

3-[3-[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]pyrazol-1-yl]propanenitrile (PubChem CID 122677845) has the molecular formula C27H23F2N7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[3-[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]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[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]pyrazol-1-yl]propanenitrile
PubChem CID122677845
Molecular FormulaC27H23F2N7
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name3-[3-[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]pyrazol-1-yl]propanenitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn(CCC#N)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N7/c1-26(2)17-7-9-27(26,23-15-31-14-22(32-23)20-8-12-36(35-20)11-4-10-30)25-16(17)13-21(33-34-25)24-18(28)5-3-6-19(24)29/h3,5-6,8,12-15,17H,4,7,9,11H2,1-2H3/t17-,27-/m0/s1
InChIKeyRAGMGUZFTJZVMB-SOKVYYICSA-N
XLogP5.19
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[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]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[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]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[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]pyrazol-1-yl]propanenitrile (CID 122677845) is 3-[3-[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]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[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]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[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]pyrazol-1-yl]propanenitrile is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn(CCC#N)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 3-[3-[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]pyrazol-1-yl]propanenitrile?
The InChIKey is RAGMGUZFTJZVMB-SOKVYYICSA-N. The full InChI is InChI=1S/C27H23F2N7/c1-26(2)17-7-9-27(26,23-15-31-14-22(32-23)20-8-12-36(35-20)11-4-10-30)25-16(17)13-21(33-34-25)24-18(28)5-3-6-19(24)29/h3,5-6,8,12-15,17H,4,7,9,11H2,1-2H3/t17-,27-/m0/s1.
What are the key properties of 3-[3-[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]pyrazol-1-yl]propanenitrile?
3-[3-[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]pyrazol-1-yl]propanenitrile has a molecular weight of 483.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[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]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 122677845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).