3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one

C22H18F2N4O2S — CID 169262604

IUPAC3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(-c4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C22H18F2N4O2S/c1-12-15-6-5-14(20-17(23)4-3-8-26-20)11-18(15)30-22(29)16(12)10-13-7-9-27-21(19(13)24)28-31-25-2/h3-9,11,25H,10H2,1-2H3,(H,27,28)
InChIKeyXHIPYGMCVKIJLR-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.62
Rot. Bonds6

About 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one (PubChem CID 169262604) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
PubChem CID169262604
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(-c4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C22H18F2N4O2S/c1-12-15-6-5-14(20-17(23)4-3-8-26-20)11-18(15)30-22(29)16(12)10-13-7-9-27-21(19(13)24)28-31-25-2/h3-9,11,25H,10H2,1-2H3,(H,27,28)
InChIKeyXHIPYGMCVKIJLR-UHFFFAOYSA-N
XLogP4.62
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4,6-dimethyl-7-pyrimidin-2-yloxychromen-2-one
CID 24754286
[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 169116478
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
CID 178170868
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
2-[6-fluoro-3-[[3-fluoro-2-(sulfamoylamino)-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 87181122
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one (CID 169262604) is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one is CNSNc1nccc(Cc2c(C)c3ccc(-c4ncccc4F)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one?
The InChIKey is XHIPYGMCVKIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-15-6-5-14(20-17(23)4-3-8-26-20)11-18(15)30-22(29)16(12)10-13-7-9-27-21(19(13)24)28-31-25-2/h3-9,11,25H,10H2,1-2H3,(H,27,28).
What are the key properties of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one?
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one has a molecular weight of 440.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one is sourced from PubChem (CID 169262604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).