N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide

C17H16F3N5OS — CID 59250880

IUPACN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)cn1
InChIInChI=1S/C17H16F3N5OS/c1-9-6-23-13(7-22-9)14(26)24-10-3-4-12(18)11(5-10)16(2)17(19,20)8-27-15(21)25-16/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
InChIKeyCRPLGCKZUCPADZ-MRXNPFEDSA-N
MW395.41 g/mol
LogP3.09
Rot. Bonds3

About N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 59250880) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
PubChem CID59250880
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)cn1
InChIInChI=1S/C17H16F3N5OS/c1-9-6-23-13(7-22-9)14(26)24-10-3-4-12(18)11(5-10)16(2)17(19,20)8-27-15(21)25-16/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
InChIKeyCRPLGCKZUCPADZ-MRXNPFEDSA-N
XLogP3.09
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide (CID 59250880) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)cn1.
What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is CRPLGCKZUCPADZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-9-6-23-13(7-22-9)14(26)24-10-3-4-12(18)11(5-10)16(2)17(19,20)8-27-15(21)25-16/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1.
What are the key properties of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 59250880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).