N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid

C22H19F4N6O8P — CID 171823578

IUPACN-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid
SMILESCC(=O)N(N(Cc1ccc(C(F)(F)F)cc1F)C(=O)c1ccc2nc(N)c3cnn(C(O)(O)O)c3c2c1)P(O)OO
InChIInChI=1S/C22H19F4N6O8P/c1-10(33)32(41(39)40-38)30(9-12-2-4-13(7-16(12)23)21(24,25)26)20(34)11-3-5-17-14(6-11)18-15(19(27)29-17)8-28-31(18)22(35,36)37/h2-8,35-39H,9H2,1H3,(H2,27,29)
InChIKeyNWZCLHMGDKRSIQ-UHFFFAOYSA-N
MW602.39 g/mol
LogP1.98
Rot. Bonds6

About N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid

N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid (PubChem CID 171823578) has the molecular formula C22H19F4N6O8P and a molecular weight of 602.39 g/mol. Its IUPAC name is N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid.

Molecular Properties

Compound NameN-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid
PubChem CID171823578
Molecular FormulaC22H19F4N6O8P
Molecular Weight602.39 g/mol
Exact Mass602.09
IUPAC NameN-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid
SMILESCC(=O)N(N(Cc1ccc(C(F)(F)F)cc1F)C(=O)c1ccc2nc(N)c3cnn(C(O)(O)O)c3c2c1)P(O)OO
InChIInChI=1S/C22H19F4N6O8P/c1-10(33)32(41(39)40-38)30(9-12-2-4-13(7-16(12)23)21(24,25)26)20(34)11-3-5-17-14(6-11)18-15(19(27)29-17)8-28-31(18)22(35,36)37/h2-8,35-39H,9H2,1H3,(H2,27,29)
InChIKeyNWZCLHMGDKRSIQ-UHFFFAOYSA-N
XLogP1.98
TPSA207.73 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.39
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823387
N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 174380830
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822807
N'-acetyl-4-amino-N-[[2-fluoro-4-[1-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823472
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,2-oxazol-4-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823217
N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823032
4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822956
4-amino-N'-(2-cyclopropyl-2,2-difluoroacetyl)-N',1-dimethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822862
4-amino-N'-(cyclopropylmethyl)-N',1-dimethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822885
4-amino-N-cyclopropyl-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 163382618
4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822952
4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 163383387

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid?
The IUPAC name of N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid (CID 171823578) is N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid.
What is the SMILES notation for N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid?
The canonical SMILES for N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid is CC(=O)N(N(Cc1ccc(C(F)(F)F)cc1F)C(=O)c1ccc2nc(N)c3cnn(C(O)(O)O)c3c2c1)P(O)OO.
What is the InChIKey of N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid?
The InChIKey is NWZCLHMGDKRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N6O8P/c1-10(33)32(41(39)40-38)30(9-12-2-4-13(7-16(12)23)21(24,25)26)20(34)11-3-5-17-14(6-11)18-15(19(27)29-17)8-28-31(18)22(35,36)37/h2-8,35-39H,9H2,1H3,(H2,27,29).
What are the key properties of N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid?
N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid has a molecular weight of 602.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[[4-amino-1-(trihydroxymethyl)pyrazolo[4,5-c]quinoline-8-carbonyl]-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-hydroperoxyphosphonamidous acid is sourced from PubChem (CID 171823578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).