ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate

C21H23FN6O3 — CID 69187661

IUPACethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Nc3cc(F)cc(N4CCOCC4)c3)cnc2C)nn1
InChIInChI=1S/C21H23FN6O3/c1-3-31-21(29)19-13-28(26-25-19)20-11-17(12-23-14(20)2)24-16-8-15(22)9-18(10-16)27-4-6-30-7-5-27/h8-13,24H,3-7H2,1-2H3
InChIKeySSRKZWUEMHCFMD-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.87
Rot. Bonds6

About ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate

ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate (PubChem CID 69187661) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate
PubChem CID69187661
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Nameethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Nc3cc(F)cc(N4CCOCC4)c3)cnc2C)nn1
InChIInChI=1S/C21H23FN6O3/c1-3-31-21(29)19-13-28(26-25-19)20-11-17(12-23-14(20)2)24-16-8-15(22)9-18(10-16)27-4-6-30-7-5-27/h8-13,24H,3-7H2,1-2H3
InChIKeySSRKZWUEMHCFMD-UHFFFAOYSA-N
XLogP2.87
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate
CID 44454522
[1-(4-Fluorophenyl)triazol-4-yl]methyl pyrazine-2-carboxylate
CID 172455206
N-[[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]pyrazine-2-carboxamide
CID 10309426
Methyl 5-[1-(4-fluorophenyl)-4-iodopyrazol-3-yl]pyrazine-2-carboxylate
CID 58302357
Methyl 5-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-pyrazinecarboxylate
CID 58302381
Ethyl 1-(3-fluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
CID 58842814
Ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
CID 58842817
N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
CID 69185668
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 69186272
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 69186545
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide
CID 69186726
1-[5-(3-Fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylic acid
CID 69187079

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate (CID 69187661) is ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(Nc3cc(F)cc(N4CCOCC4)c3)cnc2C)nn1.
What is the InChIKey of ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate?
The InChIKey is SSRKZWUEMHCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-3-31-21(29)19-13-28(26-25-19)20-11-17(12-23-14(20)2)24-16-8-15(22)9-18(10-16)27-4-6-30-7-5-27/h8-13,24H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate?
ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 69187661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).