3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide

C21H23F3N6O3 — CID 151996262

IUPAC3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide
SMILESCc1ccc(C(O)(CNC(=O)CC#N)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIInChI=1S/C21H23F3N6O3/c1-11(2)29-19(32)17-18(26)27-9-15(30-17)14-8-13(5-4-12(14)3)20(33,21(22,23)24)10-28-16(31)6-7-25/h4-5,8-9,11,33H,6,10H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32)
InChIKeyUFSRTDMMLDLPLU-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.95
Rot. Bonds7

About 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide

3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide (PubChem CID 151996262) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide
PubChem CID151996262
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide
SMILESCc1ccc(C(O)(CNC(=O)CC#N)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIInChI=1S/C21H23F3N6O3/c1-11(2)29-19(32)17-18(26)27-9-15(30-17)14-8-13(5-4-12(14)3)20(33,21(22,23)24)10-28-16(31)6-7-25/h4-5,8-9,11,33H,6,10H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32)
InChIKeyUFSRTDMMLDLPLU-UHFFFAOYSA-N
XLogP1.95
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide (CID 151996262) is 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide is Cc1ccc(C(O)(CNC(=O)CC#N)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC(C)C)n1.
What is the InChIKey of 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide?
The InChIKey is UFSRTDMMLDLPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-11(2)29-19(32)17-18(26)27-9-15(30-17)14-8-13(5-4-12(14)3)20(33,21(22,23)24)10-28-16(31)6-7-25/h4-5,8-9,11,33H,6,10H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32).
What are the key properties of 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide?
3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[5-[3-[(2-cyanoacetyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 151996262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).