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

C21H17F3N6O — CID 146456958

IUPAC[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2cn[nH]c12
InChIInChI=1S/C21H17F3N6O/c1-10-18-13(20(29(2)28-18)11-5-15(22)17(24)16(23)6-11)3-4-30(10)21(31)14-9-25-7-12-8-26-27-19(12)14/h5-10H,3-4H2,1-2H3,(H,26,27)/t10-/m0/s1
InChIKeyIJPOPDYAQWDJSR-JTQLQIEISA-N
MW426.40 g/mol
LogP3.54
Rot. Bonds2

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

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone (PubChem CID 146456958) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone
PubChem CID146456958
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2cn[nH]c12
InChIInChI=1S/C21H17F3N6O/c1-10-18-13(20(29(2)28-18)11-5-15(22)17(24)16(23)6-11)3-4-30(10)21(31)14-9-25-7-12-8-26-27-19(12)14/h5-10H,3-4H2,1-2H3,(H,26,27)/t10-/m0/s1
InChIKeyIJPOPDYAQWDJSR-JTQLQIEISA-N
XLogP3.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
CID 146457026
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
CID 146469309
[5-(cyclobutylmethyl)-1H-pyrazol-4-yl]-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146469298
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
CID 146456542
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1-methylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146456791
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-2-methyl-3-pyridinyl)methanone
CID 146457832
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-8-ylmethanone
CID 146457069
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 146456854
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 146456931
7-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-3H-1,3-benzoxazol-2-one
CID 146456733
[(7R)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146456707
7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146456570

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone (CID 146456958) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cncc2cn[nH]c12.
What is the InChIKey of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone?
The InChIKey is IJPOPDYAQWDJSR-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-10-18-13(20(29(2)28-18)11-5-15(22)17(24)16(23)6-11)3-4-30(10)21(31)14-9-25-7-12-8-26-27-19(12)14/h5-10H,3-4H2,1-2H3,(H,26,27)/t10-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone?
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone has a molecular weight of 426.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrazolo[4,3-c]pyridin-7-yl)methanone is sourced from PubChem (CID 146456958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).