N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

C18H17F3N4O4S — CID 72547962

IUPACN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C18H17F3N4O4S/c1-18(9-30(27,28)8-15(22)25-18)12-6-10(2-4-13(12)19)24-16(26)14-5-3-11(7-23-14)29-17(20)21/h2-7,17H,8-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyWEGAIKUAAJABPF-SFHVURJKSA-N
MW442.42 g/mol
LogP2.08
Rot. Bonds5

About N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 72547962) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID72547962
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C18H17F3N4O4S/c1-18(9-30(27,28)8-15(22)25-18)12-6-10(2-4-13(12)19)24-16(26)14-5-3-11(7-23-14)29-17(20)21/h2-7,17H,8-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyWEGAIKUAAJABPF-SFHVURJKSA-N
XLogP2.08
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 156612914
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
CID 162366968
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethoxy)picolinamide
CID 86762164
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 89870630
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 118866133

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 72547962) is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CS(=O)(=O)CC(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is WEGAIKUAAJABPF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c1-18(9-30(27,28)8-15(22)25-18)12-6-10(2-4-13(12)19)24-16(26)14-5-3-11(7-23-14)29-17(20)21/h2-7,17H,8-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 72547962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).