(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C23H24FN7O5S — CID 122702083

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C23H24FN7O5S/c1-14(11-19-25-12-15(24)13-26-19)37(32,33)30-23-29-28-22(16-7-5-10-20(27-16)36-4)31(23)21-17(34-2)8-6-9-18(21)35-3/h5-10,12-14H,11H2,1-4H3,(H,29,30)/t14-/m0/s1
InChIKeyZVUNMEZIUWSWBG-AWEZNQCLSA-N
MW529.55 g/mol
LogP2.66
Rot. Bonds10

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702083) has the molecular formula C23H24FN7O5S and a molecular weight of 529.55 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122702083
Molecular FormulaC23H24FN7O5S
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C23H24FN7O5S/c1-14(11-19-25-12-15(24)13-26-19)37(32,33)30-23-29-28-22(16-7-5-10-20(27-16)36-4)31(23)21-17(34-2)8-6-9-18(21)35-3/h5-10,12-14H,11H2,1-4H3,(H,29,30)/t14-/m0/s1
InChIKeyZVUNMEZIUWSWBG-AWEZNQCLSA-N
XLogP2.66
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

Azelaprag
CID 122702529
APJ receptor agonist 8
CID 122701908
US10058550, Example 362.0
CID 122701165
US10058550, Example 808.0
CID 122701170
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 177.0
CID 122701259
Preparation of (R)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide or (S)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
CID 122701266
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 805.0
CID 122701411
US10058550, Example 798.0
CID 122701462
US10058550, Example 348.0
CID 122701502
US10058550, Example 185.0
CID 122701505

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122702083) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is ZVUNMEZIUWSWBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN7O5S/c1-14(11-19-25-12-15(24)13-26-19)37(32,33)30-23-29-28-22(16-7-5-10-20(27-16)36-4)31(23)21-17(34-2)8-6-9-18(21)35-3/h5-10,12-14H,11H2,1-4H3,(H,29,30)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 529.55 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).