[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone

C22H21F3N6OS — CID 166760081

IUPAC[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)C2C)cc2scnc12
InChIInChI=1S/C22H21F3N6OS/c1-11-7-13(8-16-18(11)26-10-33-16)21(32)31-6-5-14-19(12(31)2)28-30(4)20(14)15-9-17(22(23,24)25)27-29(15)3/h7-10,12H,5-6H2,1-4H3
InChIKeyUIAIAOBBTUSVJS-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.52
Rot. Bonds2

About [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone

[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone (PubChem CID 166760081) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone
PubChem CID166760081
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)C2C)cc2scnc12
InChIInChI=1S/C22H21F3N6OS/c1-11-7-13(8-16-18(11)26-10-33-16)21(32)31-6-5-14-19(12(31)2)28-30(4)20(14)15-9-17(22(23,24)25)27-29(15)3/h7-10,12H,5-6H2,1-4H3
InChIKeyUIAIAOBBTUSVJS-UHFFFAOYSA-N
XLogP4.52
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone (CID 166760081) is [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone is Cc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)C2C)cc2scnc12.
What is the InChIKey of [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is UIAIAOBBTUSVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-11-7-13(8-16-18(11)26-10-33-16)21(32)31-6-5-14-19(12(31)2)28-30(4)20(14)15-9-17(22(23,24)25)27-29(15)3/h7-10,12H,5-6H2,1-4H3.
What are the key properties of [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone?
[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone has a molecular weight of 474.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 166760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).