[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone

C22H19F3N4O3 — CID 151732009

IUPAC[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone
SMILES[2H]C1([2H])COCCN(C(=O)c2cc3c(cn2)c(-c2coc4ccccc24)nn3CC(F)(F)F)C1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)13-29-18-10-17(21(30)28-6-3-8-31-9-7-28)26-11-15(18)20(27-29)16-12-32-19-5-2-1-4-14(16)19/h1-2,4-5,10-12H,3,6-9,13H2/i3D2
InChIKeyRKTDXABPPXEDAU-SMZGMGDZSA-N
MW446.43 g/mol
LogP4.27
Rot. Bonds3

About [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone

[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone (PubChem CID 151732009) has the molecular formula C22H19F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone
PubChem CID151732009
Molecular FormulaC22H19F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone
SMILES[2H]C1([2H])COCCN(C(=O)c2cc3c(cn2)c(-c2coc4ccccc24)nn3CC(F)(F)F)C1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)13-29-18-10-17(21(30)28-6-3-8-31-9-7-28)26-11-15(18)20(27-29)16-12-32-19-5-2-1-4-14(16)19/h1-2,4-5,10-12H,3,6-9,13H2/i3D2
InChIKeyRKTDXABPPXEDAU-SMZGMGDZSA-N
XLogP4.27
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151006578
(4-hydroxypiperidin-1-yl)-[3-pyrazolo[1,5-a]pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151823894
[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163529953
[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 162493696
3-(1-benzofuran-3-yl)-N-ethyl-N-[(2-ethyl-2-hydroxy-3-methylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
CID 166880497
1,4-oxazepan-4-yl-[1-(2,2,2-trifluoroethyl)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880575
[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 151596194
[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 170084884
[3-(3a,7a-dihydro-1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-fluoropiperidin-1-yl)methanone
CID 162493723
3-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carbaldehyde
CID 156901809

Frequently Asked Questions

What is the IUPAC name of [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone (CID 151732009) is [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone is [2H]C1([2H])COCCN(C(=O)c2cc3c(cn2)c(-c2coc4ccccc24)nn3CC(F)(F)F)C1.
What is the InChIKey of [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone?
The InChIKey is RKTDXABPPXEDAU-SMZGMGDZSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)13-29-18-10-17(21(30)28-6-3-8-31-9-7-28)26-11-15(18)20(27-29)16-12-32-19-5-2-1-4-14(16)19/h1-2,4-5,10-12H,3,6-9,13H2/i3D2.
What are the key properties of [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone?
[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone has a molecular weight of 446.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 151732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).