7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

C26H32F3N7O4S — CID 134587433

IUPAC7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESCc1nn(C)cc1S(=O)(=O)N1C(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2N2C1C(C)CC2(C)C
InChIInChI=1S/C26H32F3N7O4S/c1-15-12-25(5,6)35-21-17(23(37)36(22(15)35)41(38,39)18-13-33(7)31-16(18)2)8-9-19(30-21)34-11-10-20(32-34)40-14-24(3,4)26(27,28)29/h8-11,13,15,22H,12,14H2,1-7H3
InChIKeyRCNFVQBEIUHUNQ-UHFFFAOYSA-N
MW595.65 g/mol
LogP4.07
Rot. Bonds6

About 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (PubChem CID 134587433) has the molecular formula C26H32F3N7O4S and a molecular weight of 595.65 g/mol. Its IUPAC name is 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.

Molecular Properties

Compound Name7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
PubChem CID134587433
Molecular FormulaC26H32F3N7O4S
Molecular Weight595.65 g/mol
Exact Mass595.22
IUPAC Name7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESCc1nn(C)cc1S(=O)(=O)N1C(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2N2C1C(C)CC2(C)C
InChIInChI=1S/C26H32F3N7O4S/c1-15-12-25(5,6)35-21-17(23(37)36(22(15)35)41(38,39)18-13-33(7)31-16(18)2)8-9-19(30-21)34-11-10-20(32-34)40-14-24(3,4)26(27,28)29/h8-11,13,15,22H,12,14H2,1-7H3
InChIKeyRCNFVQBEIUHUNQ-UHFFFAOYSA-N
XLogP4.07
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The IUPAC name of 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (CID 134587433) is 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.
What is the SMILES notation for 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The canonical SMILES for 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is Cc1nn(C)cc1S(=O)(=O)N1C(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2N2C1C(C)CC2(C)C.
What is the InChIKey of 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The InChIKey is RCNFVQBEIUHUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O4S/c1-15-12-25(5,6)35-21-17(23(37)36(22(15)35)41(38,39)18-13-33(7)31-16(18)2)8-9-19(30-21)34-11-10-20(32-34)40-14-24(3,4)26(27,28)29/h8-11,13,15,22H,12,14H2,1-7H3.
What are the key properties of 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one has a molecular weight of 595.65 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,3,5-trimethyl-12-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is sourced from PubChem (CID 134587433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).