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

C21H23F3N4OS — CID 59250402

IUPACN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)nc1
InChIInChI=1S/C21H23F3N4OS/c1-3-4-5-13-6-9-17(26-11-13)18(29)27-14-7-8-16(22)15(10-14)20(2)21(23,24)12-30-19(25)28-20/h6-11H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t20-/m1/s1
InChIKeyHZVDYOJJNKICNT-HXUWFJFHSA-N
MW436.50 g/mol
LogP4.73
Rot. Bonds6

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

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide (PubChem CID 59250402) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 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-butylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide
PubChem CID59250402
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)nc1
InChIInChI=1S/C21H23F3N4OS/c1-3-4-5-13-6-9-17(26-11-13)18(29)27-14-7-8-16(22)15(10-14)20(2)21(23,24)12-30-19(25)28-20/h6-11H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t20-/m1/s1
InChIKeyHZVDYOJJNKICNT-HXUWFJFHSA-N
XLogP4.73
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-butylpyridine-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-butylpyridine-2-carboxamide (CID 59250402) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-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-butylpyridine-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-butylpyridine-2-carboxamide is CCCCc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)nc1.
What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide?
The InChIKey is HZVDYOJJNKICNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c1-3-4-5-13-6-9-17(26-11-13)18(29)27-14-7-8-16(22)15(10-14)20(2)21(23,24)12-30-19(25)28-20/h6-11H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t20-/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-butylpyridine-2-carboxamide?
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-butylpyridine-2-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-butylpyridine-2-carboxamide is sourced from PubChem (CID 59250402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).