7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid

C22H23F3N4O5 — CID 177013649

IUPAC7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C(=O)O)nn(C3CCOCC3)c21
InChIInChI=1S/C22H23F3N4O5/c1-2-28-19-15(17(21(32)33)27-29(19)14-6-8-34-9-7-14)11-16(20(28)31)26-18(30)12-4-3-5-13(10-12)22(23,24)25/h3-5,10,14,16H,2,6-9,11H2,1H3,(H,26,30)(H,32,33)
InChIKeyRKSUANGSBLBCJS-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.66
Rot. Bonds5

About 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid

7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid (PubChem CID 177013649) has the molecular formula C22H23F3N4O5 and a molecular weight of 480.44 g/mol. Its IUPAC name is 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
PubChem CID177013649
Molecular FormulaC22H23F3N4O5
Molecular Weight480.44 g/mol
Exact Mass480.16
IUPAC Name7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C(=O)O)nn(C3CCOCC3)c21
InChIInChI=1S/C22H23F3N4O5/c1-2-28-19-15(17(21(32)33)27-29(19)14-6-8-34-9-7-14)11-16(20(28)31)26-18(30)12-4-3-5-13(10-12)22(23,24)25/h3-5,10,14,16H,2,6-9,11H2,1H3,(H,26,30)(H,32,33)
InChIKeyRKSUANGSBLBCJS-UHFFFAOYSA-N
XLogP2.66
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene
CID 177013648
cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile
CID 177013572
(4R,5R)-N-(cyanomethyl)-N,4-dicyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733878
N-[(4S,5S)-3-(5-cyano-2,3-dihydropyrrole-1-carbonyl)-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733908
N-[(4S,5S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733911
N-[(4S,5S)-3-[(3R)-3-cyanomorpholine-4-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733859
(4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 176733888
(4S,5S)-N-(cyanomethyl)-4-cyclopentyl-N-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide;molecular hydrogen
CID 177013088
(4S,5S)-N-but-3-yn-2-yl-4-cyclobutyl-7-ethyl-N-methyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
CID 177013672
N-[7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-3-(1,3-thiazolidine-3-carbonyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;formamide
CID 177013663
N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177013262
N-[(4S,5S)-3-[(2R,3S)-2-cyano-3-methoxypyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176733839

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid (CID 177013649) is 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C(=O)O)nn(C3CCOCC3)c21.
What is the InChIKey of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The InChIKey is RKSUANGSBLBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5/c1-2-28-19-15(17(21(32)33)27-29(19)14-6-8-34-9-7-14)11-16(20(28)31)26-18(30)12-4-3-5-13(10-12)22(23,24)25/h3-5,10,14,16H,2,6-9,11H2,1H3,(H,26,30)(H,32,33).
What are the key properties of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 177013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).