3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide

C22H28F3N5O4 — CID 152594642

IUPAC3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide
SMILESCc1ccc(C(O)(CNC(=O)C(C)(C)O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIInChI=1S/C22H28F3N5O4/c1-11(2)29-18(31)16-17(26)27-9-15(30-16)14-8-13(7-6-12(14)3)21(34,22(23,24)25)10-28-19(32)20(4,5)33/h6-9,11,33-34H,10H2,1-5H3,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyYWEXURQOKDKMKE-UHFFFAOYSA-N
MW483.49 g/mol
LogP1.81
Rot. Bonds7

About 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide

3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide (PubChem CID 152594642) has the molecular formula C22H28F3N5O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide
PubChem CID152594642
Molecular FormulaC22H28F3N5O4
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC Name3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide
SMILESCc1ccc(C(O)(CNC(=O)C(C)(C)O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIInChI=1S/C22H28F3N5O4/c1-11(2)29-18(31)16-17(26)27-9-15(30-16)14-8-13(7-6-12(14)3)21(34,22(23,24)25)10-28-19(32)20(4,5)33/h6-9,11,33-34H,10H2,1-5H3,(H2,26,27)(H,28,32)(H,29,31)
InChIKeyYWEXURQOKDKMKE-UHFFFAOYSA-N
XLogP1.81
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide (CID 152594642) is 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide is Cc1ccc(C(O)(CNC(=O)C(C)(C)O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1.
What is the InChIKey of 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The InChIKey is YWEXURQOKDKMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O4/c1-11(2)29-18(31)16-17(26)27-9-15(30-16)14-8-13(7-6-12(14)3)21(34,22(23,24)25)10-28-19(32)20(4,5)33/h6-9,11,33-34H,10H2,1-5H3,(H2,26,27)(H,28,32)(H,29,31).
What are the key properties of 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide?
3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]propan-2-yl]phenyl]-N-propan-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 152594642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).