4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

C21H19F2N5O5S — CID 72720982

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIInChI=1S/C21H19F2N5O5S/c1-24-17-7-12(10-26-20(17)33-3)28-21(29)27(19-18(34(28,30)31)5-4-6-25-19)11-14-15(22)8-13(32-2)9-16(14)23/h4-10,24H,11H2,1-3H3
InChIKeyFRTWAZCPGVVGAL-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.15
Rot. Bonds6

About 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (PubChem CID 72720982) has the molecular formula C21H19F2N5O5S and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
PubChem CID72720982
Molecular FormulaC21H19F2N5O5S
Molecular Weight491.48 g/mol
Exact Mass491.11
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIInChI=1S/C21H19F2N5O5S/c1-24-17-7-12(10-26-20(17)33-3)28-21(29)27(19-18(34(28,30)31)5-4-6-25-19)11-14-15(22)8-13(32-2)9-16(14)23/h4-10,24H,11H2,1-3H3
InChIKeyFRTWAZCPGVVGAL-UHFFFAOYSA-N
XLogP3.15
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one with MolForge

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Related Compounds

2-(5,6-Dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
CID 72707143
N-(2-(methylsulfonyl)-1-(4-(trifluoromethoxy)phenyl)ethyl)-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
CID 117949378
US10668067, Example 1-87
CID 134201301
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 60141899
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 60141902
N-[5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 60142844
2,4-difluoro-N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 60142973
4-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-2-pyridinyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 72721691
4-(2,6-difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72722089
N-[5-(2-amino-4,8-dimethyl-7-oxopteridin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 145967893
N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24884531
N-[3-[5-methoxy-2-(morpholin-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24996270

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (CID 72720982) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is CNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is FRTWAZCPGVVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O5S/c1-24-17-7-12(10-26-20(17)33-3)28-21(29)27(19-18(34(28,30)31)5-4-6-25-19)11-14-15(22)8-13(32-2)9-16(14)23/h4-10,24H,11H2,1-3H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 491.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-[6-methoxy-5-(methylamino)-3-pyridinyl]-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 72720982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).