3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one

C19H13F2N3O3S — CID 178170919

IUPAC3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3ncsc3F)ccc12
InChIInChI=1S/C19H13F2N3O3S/c1-9-12-3-2-11(26-18-16(21)28-8-24-18)7-14(12)27-19(25)13(9)6-10-4-5-23-17(22)15(10)20/h2-5,7-8H,6H2,1H3,(H2,22,23)
InChIKeyPXBZFIAQDWUDEK-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.20
Rot. Bonds4

About 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one

3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one (PubChem CID 178170919) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
PubChem CID178170919
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3ncsc3F)ccc12
InChIInChI=1S/C19H13F2N3O3S/c1-9-12-3-2-11(26-18-16(21)28-8-24-18)7-14(12)27-19(25)13(9)6-10-4-5-23-17(22)15(10)20/h2-5,7-8H,6H2,1H3,(H2,22,23)
InChIKeyPXBZFIAQDWUDEK-UHFFFAOYSA-N
XLogP4.20
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
CID 169262578
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665
CID 87181285
CID 87181285
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one?
The IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one (CID 178170919) is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one is Cc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(Oc3ncsc3F)ccc12.
What is the InChIKey of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one?
The InChIKey is PXBZFIAQDWUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c1-9-12-3-2-11(26-18-16(21)28-8-24-18)7-14(12)27-19(25)13(9)6-10-4-5-23-17(22)15(10)20/h2-5,7-8H,6H2,1H3,(H2,22,23).
What are the key properties of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one?
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one has a molecular weight of 401.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 178170919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).