2-[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]acetonitrile

C26H21F2N7 — CID 139432331

IUPAC2-[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]acetonitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3cnn(CC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H21F2N7/c1-25(2)17-6-7-26(25,22-13-30-12-21(32-22)15-11-31-35(14-15)9-8-29)24-16(17)10-20(33-34-24)23-18(27)4-3-5-19(23)28/h3-5,10-14,17H,6-7,9H2,1-2H3/t17-,26-/m0/s1
InChIKeyVEGHFVKUKIEPDD-QLXKLKPCSA-N
MW469.50 g/mol
LogP4.80
Rot. Bonds4

About 2-[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]acetonitrile

2-[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]acetonitrile (PubChem CID 139432331) has the molecular formula C26H21F2N7 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[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]acetonitrile.

Molecular Properties

Compound Name2-[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]acetonitrile
PubChem CID139432331
Molecular FormulaC26H21F2N7
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name2-[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]acetonitrile
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3cnn(CC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H21F2N7/c1-25(2)17-6-7-26(25,22-13-30-12-21(32-22)15-11-31-35(14-15)9-8-29)24-16(17)10-20(33-34-24)23-18(27)4-3-5-19(23)28/h3-5,10-14,17H,6-7,9H2,1-2H3/t17-,26-/m0/s1
InChIKeyVEGHFVKUKIEPDD-QLXKLKPCSA-N
XLogP4.80
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[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]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]acetonitrile?
The IUPAC name of 2-[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]acetonitrile (CID 139432331) is 2-[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]acetonitrile.
What is the SMILES notation for 2-[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]acetonitrile?
The canonical SMILES for 2-[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]acetonitrile is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3cnn(CC#N)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 2-[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]acetonitrile?
The InChIKey is VEGHFVKUKIEPDD-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H21F2N7/c1-25(2)17-6-7-26(25,22-13-30-12-21(32-22)15-11-31-35(14-15)9-8-29)24-16(17)10-20(33-34-24)23-18(27)4-3-5-19(23)28/h3-5,10-14,17H,6-7,9H2,1-2H3/t17-,26-/m0/s1.
What are the key properties of 2-[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]acetonitrile?
2-[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]acetonitrile has a molecular weight of 469.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]acetonitrile is sourced from PubChem (CID 139432331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).