N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

C20H22F4N4O7 — CID 58951997

IUPACN-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C20H22F4N4O7/c21-13-11(7-29)34-19(15(32)14(13)31)35-18-10(16(27-28-18)20(22,23)24)5-8-1-3-9(4-2-8)17(33)26-6-12(25)30/h1-4,11,13-15,19,29,31-32H,5-7H2,(H2,25,30)(H,26,33)(H,27,28)/t11-,13-,14+,15-,19+/m1/s1
InChIKeyJANLBAYSBAGLRS-DGQOTAAJSA-N
MW506.41 g/mol
LogP-0.61
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (PubChem CID 58951997) has the molecular formula C20H22F4N4O7 and a molecular weight of 506.41 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
PubChem CID58951997
Molecular FormulaC20H22F4N4O7
Molecular Weight506.41 g/mol
Exact Mass506.14
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C20H22F4N4O7/c21-13-11(7-29)34-19(15(32)14(13)31)35-18-10(16(27-28-18)20(22,23)24)5-8-1-3-9(4-2-8)17(33)26-6-12(25)30/h1-4,11,13-15,19,29,31-32H,5-7H2,(H2,25,30)(H,26,33)(H,27,28)/t11-,13-,14+,15-,19+/m1/s1
InChIKeyJANLBAYSBAGLRS-DGQOTAAJSA-N
XLogP-0.61
TPSA180.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 143150971
(2R,3R,4S,5S,6R)-2-[[4-[(4-ethynylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87327776
(2R,3R,4S,5S,6R)-3-[[4-[(4-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67259617
(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 142905629
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
(2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide
CID 68537705
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 67337378
(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 162157522
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
CID 11757891

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (CID 58951997) is N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is NC(=O)CNC(=O)c1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The InChIKey is JANLBAYSBAGLRS-DGQOTAAJSA-N. The full InChI is InChI=1S/C20H22F4N4O7/c21-13-11(7-29)34-19(15(32)14(13)31)35-18-10(16(27-28-18)20(22,23)24)5-8-1-3-9(4-2-8)17(33)26-6-12(25)30/h1-4,11,13-15,19,29,31-32H,5-7H2,(H2,25,30)(H,26,33)(H,27,28)/t11-,13-,14+,15-,19+/m1/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide has a molecular weight of 506.41 g/mol, XLogP of -0.61, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 58951997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).