[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone

C26H24F4N6O — CID 146491566

IUPAC[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
SMILESCCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C26H24F4N6O/c1-4-16-12-18-23(32-34(3)24(18)14-9-19(28)22(30)20(29)10-14)21(5-2)36(16)26(37)25-31-13-35(33-25)17-8-6-7-15(27)11-17/h6-11,13,16,21H,4-5,12H2,1-3H3
InChIKeyAMRJHHFCMZZMRW-UHFFFAOYSA-N
MW512.51 g/mol
LogP5.15
Rot. Bonds5

About [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 146491566) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
PubChem CID146491566
Molecular FormulaC26H24F4N6O
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
SMILESCCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C26H24F4N6O/c1-4-16-12-18-23(32-34(3)24(18)14-9-19(28)22(30)20(29)10-14)21(5-2)36(16)26(37)25-31-13-35(33-25)17-8-6-7-15(27)11-17/h6-11,13,16,21H,4-5,12H2,1-3H3
InChIKeyAMRJHHFCMZZMRW-UHFFFAOYSA-N
XLogP5.15
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone (CID 146491566) is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone is CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1ncn(-c2cccc(F)c2)n1.
What is the InChIKey of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is AMRJHHFCMZZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-4-16-12-18-23(32-34(3)24(18)14-9-19(28)22(30)20(29)10-14)21(5-2)36(16)26(37)25-31-13-35(33-25)17-8-6-7-15(27)11-17/h6-11,13,16,21H,4-5,12H2,1-3H3.
What are the key properties of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 512.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 146491566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).