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

C22H21F3N6OS — CID 166034999

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1cc2ncsc2cc1C(=O)N1CCc2c(nn(C)c2-c2cc(C(F)(F)F)nn2C)[C@@H]1C
InChIInChI=1S/C22H21F3N6OS/c1-11-7-15-17(33-10-26-15)8-14(11)21(32)31-6-5-13-19(12(31)2)28-30(4)20(13)16-9-18(22(23,24)25)27-29(16)3/h7-10,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyKXDXFINKQFRDSJ-LBPRGKRZSA-N
MW474.51 g/mol
LogP4.52
Rot. Bonds2

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

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone (PubChem CID 166034999) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone
PubChem CID166034999
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1cc2ncsc2cc1C(=O)N1CCc2c(nn(C)c2-c2cc(C(F)(F)F)nn2C)[C@@H]1C
InChIInChI=1S/C22H21F3N6OS/c1-11-7-15-17(33-10-26-15)8-14(11)21(32)31-6-5-13-19(12(31)2)28-30(4)20(13)16-9-18(22(23,24)25)27-29(16)3/h7-10,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyKXDXFINKQFRDSJ-LBPRGKRZSA-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

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone (CID 166034999) is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone is Cc1cc2ncsc2cc1C(=O)N1CCc2c(nn(C)c2-c2cc(C(F)(F)F)nn2C)[C@@H]1C.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is KXDXFINKQFRDSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-11-7-15-17(33-10-26-15)8-14(11)21(32)31-6-5-13-19(12(31)2)28-30(4)20(13)16-9-18(22(23,24)25)27-29(16)3/h7-10,12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-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 [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 166034999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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