1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide

C23H22FN5O4S — CID 130313980

IUPAC1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(S(C)(=O)=O)cnc21
InChIInChI=1S/C23H22FN5O4S/c1-28-21-17(8-14(10-25-21)34(2,32)33)15-9-16(15)19(23(28)31)26-22(30)20-18(24)12-29(27-20)11-13-6-4-3-5-7-13/h3-8,10,12,15-16,19H,9,11H2,1-2H3,(H,26,30)/t15-,16+,19+/m1/s1/i1D3
InChIKeyHQMIHAPCXMYNSI-NPYLROAWSA-N
MW486.54 g/mol
LogP1.75
Rot. Bonds6

About 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide (PubChem CID 130313980) has the molecular formula C23H22FN5O4S and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
PubChem CID130313980
Molecular FormulaC23H22FN5O4S
Molecular Weight486.54 g/mol
Exact Mass486.16
IUPAC Name1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(S(C)(=O)=O)cnc21
InChIInChI=1S/C23H22FN5O4S/c1-28-21-17(8-14(10-25-21)34(2,32)33)15-9-16(15)19(23(28)31)26-22(30)20-18(24)12-29(27-20)11-13-6-4-3-5-7-13/h3-8,10,12,15-16,19H,9,11H2,1-2H3,(H,26,30)/t15-,16+,19+/m1/s1/i1D3
InChIKeyHQMIHAPCXMYNSI-NPYLROAWSA-N
XLogP1.75
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide (CID 130313980) is 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide is [2H]C([2H])([2H])N1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@H]2C[C@H]2c2cc(S(C)(=O)=O)cnc21.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
The InChIKey is HQMIHAPCXMYNSI-NPYLROAWSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-28-21-17(8-14(10-25-21)34(2,32)33)15-9-16(15)19(23(28)31)26-22(30)20-18(24)12-29(27-20)11-13-6-4-3-5-7-13/h3-8,10,12,15-16,19H,9,11H2,1-2H3,(H,26,30)/t15-,16+,19+/m1/s1/i1D3.
What are the key properties of 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(2R,4S,5S)-11-methylsulfonyl-6-oxo-7-(trideuteriomethyl)-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130313980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).