2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid

C23H23F6N7O6S — CID 175815284

IUPAC2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F3N7O4S.C2HF3O2/c1-11-3-4-13(20(33,19(26)32)21(22,23)24)5-15(11)16-7-27-18(25)17(29-16)12-8-31(9-12)36(34,35)14-6-28-30(2)10-14;3-2(4,5)1(6)7/h3-7,10,12,33H,8-9H2,1-2H3,(H2,25,27)(H2,26,32);(H,6,7)
InChIKeyFJHUXFBTYMUYEQ-UHFFFAOYSA-N
MW639.54 g/mol
LogP1.42
Rot. Bonds6

About 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid

2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid (PubChem CID 175815284) has the molecular formula C23H23F6N7O6S and a molecular weight of 639.54 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid
PubChem CID175815284
Molecular FormulaC23H23F6N7O6S
Molecular Weight639.54 g/mol
Exact Mass639.13
IUPAC Name2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F3N7O4S.C2HF3O2/c1-11-3-4-13(20(33,19(26)32)21(22,23)24)5-15(11)16-7-27-18(25)17(29-16)12-8-31(9-12)36(34,35)14-6-28-30(2)10-14;3-2(4,5)1(6)7/h3-7,10,12,33H,8-9H2,1-2H3,(H2,25,27)(H2,26,32);(H,6,7)
InChIKeyFJHUXFBTYMUYEQ-UHFFFAOYSA-N
XLogP1.42
TPSA207.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.54
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-1,3,3-trifluoropropane-1,2-diol
CID 175541669
2-[3-[5-amino-6-(6-methyl-3-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;bis(2,2,2-trifluoroacetic acid)
CID 156514181
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazine-2-carboxamide
CID 150317870
2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid
CID 156514081
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazine-2-carboxamide
CID 156514188
2-[3-[5-amino-6-[2-(methoxymethyl)azetidine-1-carbonyl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 156514195
2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 151027623
2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 153389218
2-[3-[5-amino-6-(4-hydroxypent-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 151836507
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(3-cyano-1-bicyclo[1.1.1]pentanyl)pyrazine-2-carboxamide
CID 150595972
5-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]-N-methylpyridine-2-carboxamide
CID 152592478
[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate
CID 153305429

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid (CID 175815284) is 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FJHUXFBTYMUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S.C2HF3O2/c1-11-3-4-13(20(33,19(26)32)21(22,23)24)5-15(11)16-7-27-18(25)17(29-16)12-8-31(9-12)36(34,35)14-6-28-30(2)10-14;3-2(4,5)1(6)7/h3-7,10,12,33H,8-9H2,1-2H3,(H2,25,27)(H2,26,32);(H,6,7).
What are the key properties of 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid?
2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 639.54 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175815284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).