[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone

C22H19F3N6O — CID 146457092

IUPAC[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone
SMILESCc1cnn2cccc(C(=O)C3CNc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)N3C)c12
InChIInChI=1S/C22H19F3N6O/c1-11-9-27-31-6-4-5-13(19(11)31)21(32)16-10-26-18-20(30(3)28-22(18)29(16)2)12-7-14(23)17(25)15(24)8-12/h4-9,16,26H,10H2,1-3H3
InChIKeyWACQSSOTNPCFLM-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.57
Rot. Bonds3

About [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone

[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone (PubChem CID 146457092) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone
PubChem CID146457092
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone
SMILESCc1cnn2cccc(C(=O)C3CNc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)N3C)c12
InChIInChI=1S/C22H19F3N6O/c1-11-9-27-31-6-4-5-13(19(11)31)21(32)16-10-26-18-20(30(3)28-22(18)29(16)2)12-7-14(23)17(25)15(24)8-12/h4-9,16,26H,10H2,1-3H3
InChIKeyWACQSSOTNPCFLM-UHFFFAOYSA-N
XLogP3.57
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone?
The IUPAC name of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone (CID 146457092) is [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone.
What is the SMILES notation for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone?
The canonical SMILES for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone is Cc1cnn2cccc(C(=O)C3CNc4c(nn(C)c4-c4cc(F)c(F)c(F)c4)N3C)c12.
What is the InChIKey of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone?
The InChIKey is WACQSSOTNPCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-11-9-27-31-6-4-5-13(19(11)31)21(32)16-10-26-18-20(30(3)28-22(18)29(16)2)12-7-14(23)17(25)15(24)8-12/h4-9,16,26H,10H2,1-3H3.
What are the key properties of [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone?
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone has a molecular weight of 440.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyrazin-6-yl]-(3-methylpyrazolo[1,5-a]pyridin-4-yl)methanone is sourced from PubChem (CID 146457092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).