1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide

C25H27F4N5O2S — CID 122683473

IUPAC1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cn(C(F)F)nc1C
InChIInChI=1S/C25H27F4N5O2S/c1-5-33(37(35,36)20-12-34(23(28)29)32-14(20)2)13-25-10-9-16(24(25,3)4)15-11-19(30-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16,23H,5,9-10,13H2,1-4H3/t16-,25-/m0/s1
InChIKeyKFUAICWVALJQPB-LMKMVOKYSA-N
MW537.58 g/mol
LogP5.19
Rot. Bonds7

About 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide (PubChem CID 122683473) has the molecular formula C25H27F4N5O2S and a molecular weight of 537.58 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide
PubChem CID122683473
Molecular FormulaC25H27F4N5O2S
Molecular Weight537.58 g/mol
Exact Mass537.18
IUPAC Name1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cn(C(F)F)nc1C
InChIInChI=1S/C25H27F4N5O2S/c1-5-33(37(35,36)20-12-34(23(28)29)32-14(20)2)13-25-10-9-16(24(25,3)4)15-11-19(30-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16,23H,5,9-10,13H2,1-4H3/t16-,25-/m0/s1
InChIKeyKFUAICWVALJQPB-LMKMVOKYSA-N
XLogP5.19
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide (CID 122683473) is 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)S(=O)(=O)c1cn(C(F)F)nc1C.
What is the InChIKey of 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide?
The InChIKey is KFUAICWVALJQPB-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H27F4N5O2S/c1-5-33(37(35,36)20-12-34(23(28)29)32-14(20)2)13-25-10-9-16(24(25,3)4)15-11-19(30-31-22(15)25)21-17(26)7-6-8-18(21)27/h6-8,11-12,16,23H,5,9-10,13H2,1-4H3/t16-,25-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide has a molecular weight of 537.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 122683473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).