5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

C13H15F2N7O2S — CID 78116895

IUPAC5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCc1cc(Nc2nc(NC(CC(F)F)C(N)=O)cnc2C(N)=O)sn1
InChIInChI=1S/C13H15F2N7O2S/c1-5-2-9(25-22-5)21-13-10(12(17)24)18-4-8(20-13)19-6(11(16)23)3-7(14)15/h2,4,6-7H,3H2,1H3,(H2,16,23)(H2,17,24)(H2,19,20,21)
InChIKeyUMROGSPIEPLDTF-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.01
Rot. Bonds8

About 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (PubChem CID 78116895) has the molecular formula C13H15F2N7O2S and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
PubChem CID78116895
Molecular FormulaC13H15F2N7O2S
Molecular Weight371.37 g/mol
Exact Mass371.10
IUPAC Name5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCc1cc(Nc2nc(NC(CC(F)F)C(N)=O)cnc2C(N)=O)sn1
InChIInChI=1S/C13H15F2N7O2S/c1-5-2-9(25-22-5)21-13-10(12(17)24)18-4-8(20-13)19-6(11(16)23)3-7(14)15/h2,4,6-7H,3H2,1H3,(H2,16,23)(H2,17,24)(H2,19,20,21)
InChIKeyUMROGSPIEPLDTF-UHFFFAOYSA-N
XLogP1.01
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (CID 78116895) is 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is Cc1cc(Nc2nc(NC(CC(F)F)C(N)=O)cnc2C(N)=O)sn1.
What is the InChIKey of 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The InChIKey is UMROGSPIEPLDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N7O2S/c1-5-2-9(25-22-5)21-13-10(12(17)24)18-4-8(20-13)19-6(11(16)23)3-7(14)15/h2,4,6-7H,3H2,1H3,(H2,16,23)(H2,17,24)(H2,19,20,21).
What are the key properties of 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 78116895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).