N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

C22H14F4N4O2S — CID 67125744

IUPACN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C22H14F4N4O2S/c1-11-2-3-15(29-19(31)12-6-13(22(24,25)26)8-14(23)7-12)9-16(11)30-20(32)18-10-17-21(33-18)28-5-4-27-17/h2-10H,1H3,(H,29,31)(H,30,32)
InChIKeyCBMZBOWUPLNPJK-UHFFFAOYSA-N
MW474.44 g/mol
LogP5.66
Rot. Bonds4

About N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 67125744) has the molecular formula C22H14F4N4O2S and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID67125744
Molecular FormulaC22H14F4N4O2S
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC NameN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1
InChIInChI=1S/C22H14F4N4O2S/c1-11-2-3-15(29-19(31)12-6-13(22(24,25)26)8-14(23)7-12)9-16(11)30-20(32)18-10-17-21(33-18)28-5-4-27-17/h2-10H,1H3,(H,29,31)(H,30,32)
InChIKeyCBMZBOWUPLNPJK-UHFFFAOYSA-N
XLogP5.66
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 67125744) is N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1.
What is the InChIKey of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is CBMZBOWUPLNPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O2S/c1-11-2-3-15(29-19(31)12-6-13(22(24,25)26)8-14(23)7-12)9-16(11)30-20(32)18-10-17-21(33-18)28-5-4-27-17/h2-10H,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 67125744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).