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

C22H16F4N6O — CID 146515545

IUPAC[3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc(F)cc(-n3cncn3)c1)C2
InChIInChI=1S/C22H16F4N6O/c1-30-21(12-6-17(24)20(26)18(25)7-12)16-2-3-31(9-19(16)29-30)22(33)13-4-14(23)8-15(5-13)32-11-27-10-28-32/h4-8,10-11H,2-3,9H2,1H3
InChIKeyNGLLGHNVDJKYLX-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.42
Rot. Bonds3

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

[3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515545) has the molecular formula C22H16F4N6O and a molecular weight of 456.40 g/mol. Its IUPAC name is [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID146515545
Molecular FormulaC22H16F4N6O
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name[3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc(F)cc(-n3cncn3)c1)C2
InChIInChI=1S/C22H16F4N6O/c1-30-21(12-6-17(24)20(26)18(25)7-12)16-2-3-31(9-19(16)29-30)22(33)13-4-14(23)8-15(5-13)32-11-27-10-28-32/h4-8,10-11H,2-3,9H2,1H3
InChIKeyNGLLGHNVDJKYLX-UHFFFAOYSA-N
XLogP3.42
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.42
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 [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515545) is [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cc(F)cc(-n3cncn3)c1)C2.
What is the InChIKey of [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is NGLLGHNVDJKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O/c1-30-21(12-6-17(24)20(26)18(25)7-12)16-2-3-31(9-19(16)29-30)22(33)13-4-14(23)8-15(5-13)32-11-27-10-28-32/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
[3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 456.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(1,2,4-triazol-1-yl)phenyl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).