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

C33H34F2N8O4S2 — CID 139440201

IUPAC(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cc(-n3ccc(CCS(C)(=O)=O)n3)nc(-n3cnc(CCS(C)(=O)=O)n3)c1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C33H34F2N8O4S2/c1-32(2)23-8-12-33(32,31-22(23)18-26(38-39-31)30-24(34)6-5-7-25(30)35)20-16-28(42-13-9-21(40-42)10-14-48(3,44)45)37-29(17-20)43-19-36-27(41-43)11-15-49(4,46)47/h5-7,9,13,16-19,23H,8,10-12,14-15H2,1-4H3/t23-,33-/m0/s1
InChIKeyJKTPOPZLXLJLMT-WYOOIXGGSA-N
MW708.82 g/mol
LogP3.96
Rot. Bonds10

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139440201) has the molecular formula C33H34F2N8O4S2 and a molecular weight of 708.82 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-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-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID139440201
Molecular FormulaC33H34F2N8O4S2
Molecular Weight708.82 g/mol
Exact Mass708.21
IUPAC Name(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@H]2CC[C@]1(c1cc(-n3ccc(CCS(C)(=O)=O)n3)nc(-n3cnc(CCS(C)(=O)=O)n3)c1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C33H34F2N8O4S2/c1-32(2)23-8-12-33(32,31-22(23)18-26(38-39-31)30-24(34)6-5-7-25(30)35)20-16-28(42-13-9-21(40-42)10-14-48(3,44)45)37-29(17-20)43-19-36-27(41-43)11-15-49(4,46)47/h5-7,9,13,16-19,23H,8,10-12,14-15H2,1-4H3/t23-,33-/m0/s1
InChIKeyJKTPOPZLXLJLMT-WYOOIXGGSA-N
XLogP3.96
TPSA155.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432477
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432512
[1-[6-[(1R,8S)-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-3-yl]methanol
CID 135287320
(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[3-(2-ethylbutyl)-1,2,4-triazol-1-yl]-4-methyl-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 142341466
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162015781
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928
(5R)-5-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonylmethyl]pyrrolidin-2-one
CID 139432119
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158157547
3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide
CID 159091527
(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287606
5-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonylmethyl]-1-methylpyrrolidin-2-one
CID 139432553
3-[1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]-N-methylpropanamide
CID 139432438

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-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-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139440201) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-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-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-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-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(c1cc(-n3ccc(CCS(C)(=O)=O)n3)nc(-n3cnc(CCS(C)(=O)=O)n3)c1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is JKTPOPZLXLJLMT-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H34F2N8O4S2/c1-32(2)23-8-12-33(32,31-22(23)18-26(38-39-31)30-24(34)6-5-7-25(30)35)20-16-28(42-13-9-21(40-42)10-14-48(3,44)45)37-29(17-20)43-19-36-27(41-43)11-15-49(4,46)47/h5-7,9,13,16-19,23H,8,10-12,14-15H2,1-4H3/t23-,33-/m0/s1.
What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 708.82 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(2-methylsulfonylethyl)pyrazol-1-yl]-6-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]-4-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139440201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).