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

C25H28FN7O6S — CID 122702408

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H28FN7O6S/c1-6-39-22(23-27-13-16(26)14-28-23)15(2)40(34,35)32-25-31-30-24(17-9-7-12-20(29-17)38-5)33(25)21-18(36-3)10-8-11-19(21)37-4/h7-15,22H,6H2,1-5H3,(H,31,32)/t15-,22-/m0/s1
InChIKeyQDZNGWBZPTXRTG-NYHFZMIOSA-N
MW573.61 g/mol
LogP3.19
Rot. Bonds12

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702408) has the molecular formula C25H28FN7O6S and a molecular weight of 573.61 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122702408
Molecular FormulaC25H28FN7O6S
Molecular Weight573.61 g/mol
Exact Mass573.18
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H28FN7O6S/c1-6-39-22(23-27-13-16(26)14-28-23)15(2)40(34,35)32-25-31-30-24(17-9-7-12-20(29-17)38-5)33(25)21-18(36-3)10-8-11-19(21)37-4/h7-15,22H,6H2,1-5H3,(H,31,32)/t15-,22-/m0/s1
InChIKeyQDZNGWBZPTXRTG-NYHFZMIOSA-N
XLogP3.19
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-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 280.0
CID 122701179
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122702408) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is QDZNGWBZPTXRTG-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H28FN7O6S/c1-6-39-22(23-27-13-16(26)14-28-23)15(2)40(34,35)32-25-31-30-24(17-9-7-12-20(29-17)38-5)33(25)21-18(36-3)10-8-11-19(21)37-4/h7-15,22H,6H2,1-5H3,(H,31,32)/t15-,22-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 573.61 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).