(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C24H20F2N6 — CID 135297763

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6/c1-23(2)14-6-8-24(23,20-12-27-11-19(29-20)17-7-9-28-30-17)22-13(14)10-18(31-32-22)21-15(25)4-3-5-16(21)26/h3-5,7,9-12,14H,6,8H2,1-2H3,(H,28,30)/t14-,24-/m0/s1
InChIKeyJQDXTBPBKXJGGW-BSEYFRJRSA-N
MW430.46 g/mol
LogP4.81
Rot. Bonds3

About (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 135297763) has the molecular formula C24H20F2N6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID135297763
Molecular FormulaC24H20F2N6
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6/c1-23(2)14-6-8-24(23,20-12-27-11-19(29-20)17-7-9-28-30-17)22-13(14)10-18(31-32-22)21-15(25)4-3-5-16(21)26/h3-5,7,9-12,14H,6,8H2,1-2H3,(H,28,30)/t14-,24-/m0/s1
InChIKeyJQDXTBPBKXJGGW-BSEYFRJRSA-N
XLogP4.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 135297763) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ccn[nH]3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is JQDXTBPBKXJGGW-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H20F2N6/c1-23(2)14-6-8-24(23,20-12-27-11-19(29-20)17-7-9-28-30-17)22-13(14)10-18(31-32-22)21-15(25)4-3-5-16(21)26/h3-5,7,9-12,14H,6,8H2,1-2H3,(H,28,30)/t14-,24-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 430.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-5-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 135297763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).