N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide

C20H21F3N4O4S — CID 123325978

IUPACN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(F)c1
InChIInChI=1S/C20H21F3N4O4S/c1-19(2)18(24)27-20(3,9-32(19,29)30)12-5-10(6-13(21)15(12)23)26-17(28)16-14(22)7-11(31-4)8-25-16/h5-8H,9H2,1-4H3,(H2,24,27)(H,26,28)
InChIKeyNYBUFMMBZQXQOA-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.54
Rot. Bonds4

About N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide (PubChem CID 123325978) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
PubChem CID123325978
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(F)c1
InChIInChI=1S/C20H21F3N4O4S/c1-19(2)18(24)27-20(3,9-32(19,29)30)12-5-10(6-13(21)15(12)23)26-17(28)16-14(22)7-11(31-4)8-25-16/h5-8H,9H2,1-4H3,(H2,24,27)(H,26,28)
InChIKeyNYBUFMMBZQXQOA-UHFFFAOYSA-N
XLogP2.54
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 90373210
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide
CID 88594227
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluoropropanamide
CID 89094951
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
CID 90295015
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
CID 89094952
N-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
CID 123608530
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-chloro-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89095031
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89094924

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide (CID 123325978) is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(F)c1.
What is the InChIKey of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide?
The InChIKey is NYBUFMMBZQXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-19(2)18(24)27-20(3,9-32(19,29)30)12-5-10(6-13(21)15(12)23)26-17(28)16-14(22)7-11(31-4)8-25-16/h5-8H,9H2,1-4H3,(H2,24,27)(H,26,28).
What are the key properties of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide?
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide has a molecular weight of 470.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123325978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).