3-[4-[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 139432579

IUPAC3-[4-[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(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N7/c1-26(2)18-7-8-27(26,23-14-31-13-22(33-23)16-12-32-36(15-16)10-4-9-30)25-17(18)11-21(34-35-25)24-19(28)5-3-6-20(24)29/h3,5-6,11-15,18H,4,7-8,10H2,1-2H3/t18-,27-/m0/s1
InChIKeyNPSSNXROGVUXAC-MYUZEXMDSA-N
MW483.53 g/mol
LogP5.19
Rot. Bonds5

About 3-[4-[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-[4-[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 139432579) has the molecular formula C27H23F2N7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[4-[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-[4-[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 CID139432579
Molecular FormulaC27H23F2N7
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name3-[4-[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(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H23F2N7/c1-26(2)18-7-8-27(26,23-14-31-13-22(33-23)16-12-32-36(15-16)10-4-9-30)25-17(18)11-21(34-35-25)24-19(28)5-3-6-20(24)29/h3,5-6,11-15,18H,4,7-8,10H2,1-2H3/t18-,27-/m0/s1
InChIKeyNPSSNXROGVUXAC-MYUZEXMDSA-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-[4-[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-[4-[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-[4-[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 139432579) is 3-[4-[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-[4-[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-[4-[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(-c3cnn(CCC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 3-[4-[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 NPSSNXROGVUXAC-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H23F2N7/c1-26(2)18-7-8-27(26,23-14-31-13-22(33-23)16-12-32-36(15-16)10-4-9-30)25-17(18)11-21(34-35-25)24-19(28)5-3-6-20(24)29/h3,5-6,11-15,18H,4,7-8,10H2,1-2H3/t18-,27-/m0/s1.
What are the key properties of 3-[4-[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-[4-[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-[4-[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 139432579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).