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]-N-methyl-1,2,4-triazole-3-sulfonamide

C24H22F2N8O2S — CID 139440157

IUPAC1-[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]-N-methyl-1,2,4-triazole-3-sulfonamide
SMILESCNS(=O)(=O)c1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C24H22F2N8O2S/c1-23(2)14-7-9-24(23,20-13(14)11-17(31-32-20)19-15(25)5-4-6-16(19)26)18-8-10-28-21(30-18)34-12-29-22(33-34)37(35,36)27-3/h4-6,8,10-12,14,27H,7,9H2,1-3H3/t14-,24-/m0/s1
InChIKeySFOLZMGTEIFQCA-BSEYFRJRSA-N
MW524.56 g/mol
LogP2.90
Rot. Bonds5

About 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]-N-methyl-1,2,4-triazole-3-sulfonamide

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]-N-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 139440157) has the molecular formula C24H22F2N8O2S and a molecular weight of 524.56 g/mol. Its IUPAC name is 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]-N-methyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name1-[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]-N-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID139440157
Molecular FormulaC24H22F2N8O2S
Molecular Weight524.56 g/mol
Exact Mass524.16
IUPAC Name1-[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]-N-methyl-1,2,4-triazole-3-sulfonamide
SMILESCNS(=O)(=O)c1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C24H22F2N8O2S/c1-23(2)14-7-9-24(23,20-13(14)11-17(31-32-20)19-15(25)5-4-6-16(19)26)18-8-10-28-21(30-18)34-12-29-22(33-34)37(35,36)27-3/h4-6,8,10-12,14,27H,7,9H2,1-3H3/t14-,24-/m0/s1
InChIKeySFOLZMGTEIFQCA-BSEYFRJRSA-N
XLogP2.90
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-N-methyl-1,2,4-triazole-3-sulfonamide with MolForge

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Related Compounds

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432039
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135296042
(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
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
6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyridine-2-sulfonamide
CID 135288399
1-[4-[(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]pyrazole-3-carboxamide
CID 135297879
ethyl 1-[1-[4-[(1R,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]cyclopropane-1-carboxylate
CID 139432392
N-[5-[4-[(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]pyrimidin-2-yl]methanesulfonamide
CID 142341291
(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
1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide
CID 139440381
(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)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 159991677

Frequently Asked Questions

What is the IUPAC name of 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]-N-methyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 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]-N-methyl-1,2,4-triazole-3-sulfonamide (CID 139440157) is 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]-N-methyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 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]-N-methyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 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]-N-methyl-1,2,4-triazole-3-sulfonamide is CNS(=O)(=O)c1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.
What is the InChIKey of 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]-N-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is SFOLZMGTEIFQCA-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H22F2N8O2S/c1-23(2)14-7-9-24(23,20-13(14)11-17(31-32-20)19-15(25)5-4-6-16(19)26)18-8-10-28-21(30-18)34-12-29-22(33-34)37(35,36)27-3/h4-6,8,10-12,14,27H,7,9H2,1-3H3/t14-,24-/m0/s1.
What are the key properties of 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]-N-methyl-1,2,4-triazole-3-sulfonamide?
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]-N-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 524.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 139440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).