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

C21H19F3N6OS — CID 166034980

IUPAC1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C21H19F3N6OS/c1-11-18-13(19(29(3)27-18)15-9-17(21(22,23)24)28(2)26-15)6-7-30(11)20(31)12-4-5-14-16(8-12)32-10-25-14/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyIHQGMNLZQQLAFR-NSHDSACASA-N
MW460.49 g/mol
LogP4.21
Rot. Bonds2

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

1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 166034980) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID166034980
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C21H19F3N6OS/c1-11-18-13(19(29(3)27-18)15-9-17(21(22,23)24)28(2)26-15)6-7-30(11)20(31)12-4-5-14-16(8-12)32-10-25-14/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyIHQGMNLZQQLAFR-NSHDSACASA-N
XLogP4.21
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 166034980) is 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is IHQGMNLZQQLAFR-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-11-18-13(19(29(3)27-18)15-9-17(21(22,23)24)28(2)26-15)6-7-30(11)20(31)12-4-5-14-16(8-12)32-10-25-14/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 460.49 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 166034980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).