2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide

C21H18FN7O5S — CID 126561669

IUPAC2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOC1=NC(c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C21H18FN7O5S/c1-33-16-7-4-6-15(30)19(16)29-20(14-5-3-8-18(25-14)34-2)26-27-21(29)28-35(31,32)10-9-17-23-11-13(22)12-24-17/h4,6-8,11-12,30H,9-10H2,1-2H3,(H,27,28)
InChIKeyZSXANHZBKUJHTN-UHFFFAOYSA-N
MW499.48 g/mol
LogP1.60
Rot. Bonds8

About 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide

2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 126561669) has the molecular formula C21H18FN7O5S and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
PubChem CID126561669
Molecular FormulaC21H18FN7O5S
Molecular Weight499.48 g/mol
Exact Mass499.11
IUPAC Name2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOC1=NC(c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(O)cccc2OC)=C=C=C1
InChIInChI=1S/C21H18FN7O5S/c1-33-16-7-4-6-15(30)19(16)29-20(14-5-3-8-18(25-14)34-2)26-27-21(29)28-35(31,32)10-9-17-23-11-13(22)12-24-17/h4,6-8,11-12,30H,9-10H2,1-2H3,(H,27,28)
InChIKeyZSXANHZBKUJHTN-UHFFFAOYSA-N
XLogP1.60
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 126553208
(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide
CID 130388545
N-[(3-fluorophenyl)methylsulfonyl]-4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 176545076
N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 134541919
(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 126590700
(1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 176525617
N-[6-(6-ethoxy-2-pyridinyl)-5-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-c]pyridazin-3-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 176547897
(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide
CID 176525619
5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 176545074
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxo-2-pentan-2-ylpyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 166691612
(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 176523675
N-[5-chloro-2-(6-ethoxy-2-pyridinyl)-1-(2-hydroxy-6-methoxyphenyl)imidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 176547858

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide (CID 126561669) is 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide is COC1=NC(c2nnc(NS(=O)(=O)CCc3ncc(F)cn3)n2-c2c(O)cccc2OC)=C=C=C1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The InChIKey is ZSXANHZBKUJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O5S/c1-33-16-7-4-6-15(30)19(16)29-20(14-5-3-8-18(25-14)34-2)26-27-21(29)28-35(31,32)10-9-17-23-11-13(22)12-24-17/h4,6-8,11-12,30H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide?
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 499.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 126561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).