2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone

C19H19F3N4O4S — CID 159878334

IUPAC2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2F)c(F)c1
InChIInChI=1S/C19H19F3N4O4S/c1-19(9-31(28,29)26(2)18(23)25-19)15-12(20)5-4-10(16(15)22)6-14(27)17-13(21)7-11(30-3)8-24-17/h4-5,7-8H,6,9H2,1-3H3,(H2,23,25)/t19-/m0/s1
InChIKeyZSCCWNIGWHIAKE-IBGZPJMESA-N
MW456.45 g/mol
LogP1.74
Rot. Bonds5

About 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone

2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone (PubChem CID 159878334) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone
PubChem CID159878334
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2F)c(F)c1
InChIInChI=1S/C19H19F3N4O4S/c1-19(9-31(28,29)26(2)18(23)25-19)15-12(20)5-4-10(16(15)22)6-14(27)17-13(21)7-11(30-3)8-24-17/h4-5,7-8H,6,9H2,1-3H3,(H2,23,25)/t19-/m0/s1
InChIKeyZSCCWNIGWHIAKE-IBGZPJMESA-N
XLogP1.74
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone (CID 159878334) is 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2F)c(F)c1.
What is the InChIKey of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone?
The InChIKey is ZSCCWNIGWHIAKE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-19(9-31(28,29)26(2)18(23)25-19)15-12(20)5-4-10(16(15)22)6-14(27)17-13(21)7-11(30-3)8-24-17/h4-5,7-8H,6,9H2,1-3H3,(H2,23,25)/t19-/m0/s1.
What are the key properties of 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone?
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone has a molecular weight of 456.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 159878334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).