3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide

C19H22F3N5O4 — CID 150103226

IUPAC3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NCC(C)(C)O)n1
InChIInChI=1S/C19H22F3N5O4/c1-9-4-5-10(18(31,16(24)29)19(20,21)22)6-11(9)12-7-25-14(23)13(27-12)15(28)26-8-17(2,3)30/h4-7,30-31H,8H2,1-3H3,(H2,23,25)(H2,24,29)(H,26,28)
InChIKeyDVRSFYPTVOWAFS-UHFFFAOYSA-N
MW441.41 g/mol
LogP0.77
Rot. Bonds6

About 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide

3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (PubChem CID 150103226) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
PubChem CID150103226
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NCC(C)(C)O)n1
InChIInChI=1S/C19H22F3N5O4/c1-9-4-5-10(18(31,16(24)29)19(20,21)22)6-11(9)12-7-25-14(23)13(27-12)15(28)26-8-17(2,3)30/h4-7,30-31H,8H2,1-3H3,(H2,23,25)(H2,24,29)(H,26,28)
InChIKeyDVRSFYPTVOWAFS-UHFFFAOYSA-N
XLogP0.77
TPSA164.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide
CID 135362975
3-amino-6-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide
CID 156291933
US10738057, Example 118
CID 138561498
US11186580, Example 9
CID 138561869
US10738057, Example 284
CID 138562153
US10738057, Example 285
CID 138562198
US10738057, Example 85
CID 138562206
US10738057, Example 9
CID 138562233
US10738057, Example 84
CID 138562267
US10738057, Example 221
CID 138562350
US10738057, Example 288
CID 138562687
US11046658, Example 110
CID 148017736

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (CID 150103226) is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NCC(C)(C)O)n1.
What is the InChIKey of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The InChIKey is DVRSFYPTVOWAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c1-9-4-5-10(18(31,16(24)29)19(20,21)22)6-11(9)12-7-25-14(23)13(27-12)15(28)26-8-17(2,3)30/h4-7,30-31H,8H2,1-3H3,(H2,23,25)(H2,24,29)(H,26,28).
What are the key properties of 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 150103226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).