3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one

C19H17F3N2O3 — CID 169262578

IUPAC3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(OCC(C)(F)F)ccc12
InChIInChI=1S/C19H17F3N2O3/c1-10-13-4-3-12(26-9-19(2,21)22)8-15(13)27-18(25)14(10)7-11-5-6-24-17(23)16(11)20/h3-6,8H,7,9H2,1-2H3,(H2,23,24)
InChIKeyJMFXUWWYTXVUHT-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.84
Rot. Bonds5

About 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one

3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one (PubChem CID 169262578) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
PubChem CID169262578
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
SMILESCc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(OCC(C)(F)F)ccc12
InChIInChI=1S/C19H17F3N2O3/c1-10-13-4-3-12(26-9-19(2,21)22)8-15(13)27-18(25)14(10)7-11-5-6-24-17(23)16(11)20/h3-6,8H,7,9H2,1-2H3,(H2,23,24)
InChIKeyJMFXUWWYTXVUHT-UHFFFAOYSA-N
XLogP3.84
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
CID 178170919
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one
CID 169262762
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
CID 87181285
CID 87181285
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one?
The IUPAC name of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one (CID 169262578) is 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one.
What is the SMILES notation for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one?
The canonical SMILES for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one is Cc1c(Cc2ccnc(N)c2F)c(=O)oc2cc(OCC(C)(F)F)ccc12.
What is the InChIKey of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one?
The InChIKey is JMFXUWWYTXVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-10-13-4-3-12(26-9-19(2,21)22)8-15(13)27-18(25)14(10)7-11-5-6-24-17(23)16(11)20/h3-6,8H,7,9H2,1-2H3,(H2,23,24).
What are the key properties of 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one?
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one has a molecular weight of 378.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one is sourced from PubChem (CID 169262578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).