1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

C19H16F2N6O4 — CID 163707489

IUPAC1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESCC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ncc1F
InChIInChI=1S/C19H16F2N6O4/c1-9(10-5-15(21)22-7-11(10)20)31-17(29)6-14-18(25-26-27(14)2)12-3-4-13-19(24-12)30-8-16(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)
InChIKeyKGIAENLSVUDNNI-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.73
Rot. Bonds5

About 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (PubChem CID 163707489) has the molecular formula C19H16F2N6O4 and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

Molecular Properties

Compound Name1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
PubChem CID163707489
Molecular FormulaC19H16F2N6O4
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESCC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ncc1F
InChIInChI=1S/C19H16F2N6O4/c1-9(10-5-15(21)22-7-11(10)20)31-17(29)6-14-18(25-26-27(14)2)12-3-4-13-19(24-12)30-8-16(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28)
InChIKeyKGIAENLSVUDNNI-UHFFFAOYSA-N
XLogP1.73
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate with MolForge

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Related Compounds

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
CID 24782867
(2S,5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-N-(6-methoxy-1,5-naphthyridin-4-yl)oxane-2-carboxamide
CID 24783892
methyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]propanoate
CID 57450416
Methyl 3-[(3R,4S)-4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-3-(methyloxy)-1-piperidinyl]-2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]propanoate
CID 57486907
Racemic methyl 3-{(2S)-2-[({[(1,1-dimethylethyl)oxy]carbonyl}amino)methyl]-4-morpholinyl}-2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]propanoate
CID 57707466
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 66897693
ethyl (2S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 66897695
Ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
CID 69048043
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
CID 69048044
tert-butyl N-[2-carbamoyl-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]-4-methyloxan-3-yl]carbamate
CID 69183193
tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69192176
[(3R,6S)-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)acetyl]oxan-3-yl]carbamic acid
CID 71078123

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The IUPAC name of 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (CID 163707489) is 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.
What is the SMILES notation for 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The canonical SMILES for 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is CC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ncc1F.
What is the InChIKey of 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The InChIKey is KGIAENLSVUDNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O4/c1-9(10-5-15(21)22-7-11(10)20)31-17(29)6-14-18(25-26-27(14)2)12-3-4-13-19(24-12)30-8-16(28)23-13/h3-5,7,9H,6,8H2,1-2H3,(H,23,28).
What are the key properties of 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate has a molecular weight of 430.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).