4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

C23H22F2N4O3S — CID 118046165

IUPAC4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H22F2N4O3S/c1-12(15-7-16(24)10-17(8-15)33(2,31)32)28-23(30)18-6-5-14(9-19(18)25)21-22(26)27-11-20(29-21)13-3-4-13/h5-13H,3-4H2,1-2H3,(H2,26,27)(H,28,30)/t12-/m1/s1
InChIKeyLTVBONADLZOZNR-GFCCVEGCSA-N
MW472.52 g/mol
LogP3.78
Rot. Bonds6

About 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118046165) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118046165
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H22F2N4O3S/c1-12(15-7-16(24)10-17(8-15)33(2,31)32)28-23(30)18-6-5-14(9-19(18)25)21-22(26)27-11-20(29-21)13-3-4-13/h5-13H,3-4H2,1-2H3,(H2,26,27)(H,28,30)/t12-/m1/s1
InChIKeyLTVBONADLZOZNR-GFCCVEGCSA-N
XLogP3.78
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-Amino-6-[4-(methylcarbamoyl)phenyl]pyrazin-2-yl]benzamide
CID 71711987
US10981893, Example 28
CID 124173408
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045307
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118045472
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045564
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118045629
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide
CID 118045838
4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045896
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045964
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118046207
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118046344
4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118046360

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118046165) is 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is LTVBONADLZOZNR-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-12(15-7-16(24)10-17(8-15)33(2,31)32)28-23(30)18-6-5-14(9-19(18)25)21-22(26)27-11-20(29-21)13-3-4-13/h5-13H,3-4H2,1-2H3,(H2,26,27)(H,28,30)/t12-/m1/s1.
What are the key properties of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 472.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118046165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).