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

C21H23F3N6O2 — CID 166034982

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone
SMILESCOc1nccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c1C
InChIInChI=1S/C21H23F3N6O2/c1-11-13(6-8-25-19(11)32-5)20(31)30-9-7-14-17(12(30)2)27-29(4)18(14)15-10-16(21(22,23)24)28(3)26-15/h6,8,10,12H,7,9H2,1-5H3/t12-/m0/s1
InChIKeyASXCZSNNAJKKPT-LBPRGKRZSA-N
MW448.45 g/mol
LogP3.31
Rot. Bonds3

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

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone (PubChem CID 166034982) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone
PubChem CID166034982
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone
SMILESCOc1nccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c1C
InChIInChI=1S/C21H23F3N6O2/c1-11-13(6-8-25-19(11)32-5)20(31)30-9-7-14-17(12(30)2)27-29(4)18(14)15-10-16(21(22,23)24)28(3)26-15/h6,8,10,12H,7,9H2,1-5H3/t12-/m0/s1
InChIKeyASXCZSNNAJKKPT-LBPRGKRZSA-N
XLogP3.31
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone (CID 166034982) is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone is COc1nccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c1C.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone?
The InChIKey is ASXCZSNNAJKKPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-11-13(6-8-25-19(11)32-5)20(31)30-9-7-14-17(12(30)2)27-29(4)18(14)15-10-16(21(22,23)24)28(3)26-15/h6,8,10,12H,7,9H2,1-5H3/t12-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone has a molecular weight of 448.45 g/mol, XLogP of 3.31, 3 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-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-3-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 166034982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).