(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide

C23H23FN6O5S — CID 122701502

IUPAC(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2ccc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyPXNPYMLOXDTXEO-SFHVURJKSA-N
MW514.54 g/mol
LogP2.66
Rot. Bonds9

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide (PubChem CID 122701502) has the molecular formula C23H23FN6O5S and a molecular weight of 514.54 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
PubChem CID122701502
Molecular FormulaC23H23FN6O5S
Molecular Weight514.54 g/mol
Exact Mass514.14
IUPAC Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2ccc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyPXNPYMLOXDTXEO-SFHVURJKSA-N
XLogP2.66
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide (CID 122701502) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide.
What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2ccc(F)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
The InChIKey is PXNPYMLOXDTXEO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23FN6O5S/c1-14-9-15(11-25-10-14)22-27-28-23(30(22)21-19(34-2)5-4-6-20(21)35-3)29-36(32,33)13-18(31)17-8-7-16(24)12-26-17/h4-12,18,31H,13H2,1-3H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide?
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide has a molecular weight of 514.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide is sourced from PubChem (CID 122701502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).