3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide

C22H22FN5O3 — CID 158019577

IUPAC3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2ccc(NC(=O)[C@H](O)c3cc(C)cc(F)c3)cc2C)cnc1N
InChIInChI=1S/C22H22FN5O3/c1-11-6-13(9-14(23)7-11)19(29)22(31)27-15-4-5-16(12(2)8-15)17-10-26-20(24)18(28-17)21(30)25-3/h4-10,19,29H,1-3H3,(H2,24,26)(H,25,30)(H,27,31)/t19-/m1/s1
InChIKeyFFWWYBWAQJXUQU-LJQANCHMSA-N
MW423.45 g/mol
LogP2.51
Rot. Bonds5

About 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide

3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide (PubChem CID 158019577) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide
PubChem CID158019577
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2ccc(NC(=O)[C@H](O)c3cc(C)cc(F)c3)cc2C)cnc1N
InChIInChI=1S/C22H22FN5O3/c1-11-6-13(9-14(23)7-11)19(29)22(31)27-15-4-5-16(12(2)8-15)17-10-26-20(24)18(28-17)21(30)25-3/h4-10,19,29H,1-3H3,(H2,24,26)(H,25,30)(H,27,31)/t19-/m1/s1
InChIKeyFFWWYBWAQJXUQU-LJQANCHMSA-N
XLogP2.51
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-[8-amino-5-methyl-3-(trideuteriomethyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide
CID 156646373
2-amino-5-[2-chloro-4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;2-amino-5-[2-chloro-4-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;2-amino-5-[2-chloro-4-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide;methyl thiohypofluorite
CID 167534126
2-(3,5-difluorophenyl)-2-hydroxy-N-[3-methyl-4-[5-(3-methylbutanoyl)-3-pyridinyl]phenyl]acetamide
CID 167679278
3-amino-N-methyl-6-(3-methylphenyl)pyrazine-2-carboxamide
CID 10331970
2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-5-fluoro-2-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 156646659
[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401281
N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
CID 156646415
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
2-(4-fluorophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 82132590
3-amino-6-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651456
N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide
CID 156646443
N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115140347

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide (CID 158019577) is 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1nc(-c2ccc(NC(=O)[C@H](O)c3cc(C)cc(F)c3)cc2C)cnc1N.
What is the InChIKey of 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is FFWWYBWAQJXUQU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-11-6-13(9-14(23)7-11)19(29)22(31)27-15-4-5-16(12(2)8-15)17-10-26-20(24)18(28-17)21(30)25-3/h4-10,19,29H,1-3H3,(H2,24,26)(H,25,30)(H,27,31)/t19-/m1/s1.
What are the key properties of 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide?
3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 158019577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).