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

C23H24FN7O4S — CID 122701395

IUPAC(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1ccccc1
InChIInChI=1S/C23H24FN7O4S/c1-4-35-20(21-25-13-16(24)14-26-21)15(2)36(32,33)30-23-29-28-22(18-11-8-12-19(27-18)34-3)31(23)17-9-6-5-7-10-17/h5-15,20H,4H2,1-3H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyQSLHOUOIMCIIKF-YWZLYKJASA-N
MW513.56 g/mol
LogP3.17
Rot. Bonds10

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

(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 122701395) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID122701395
Molecular FormulaC23H24FN7O4S
Molecular Weight513.56 g/mol
Exact Mass513.16
IUPAC Name(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1ccccc1
InChIInChI=1S/C23H24FN7O4S/c1-4-35-20(21-25-13-16(24)14-26-21)15(2)36(32,33)30-23-29-28-22(18-11-8-12-19(27-18)34-3)31(23)17-9-6-5-7-10-17/h5-15,20H,4H2,1-3H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyQSLHOUOIMCIIKF-YWZLYKJASA-N
XLogP3.17
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 122701395) is (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide is CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1ccccc1.
What is the InChIKey of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is QSLHOUOIMCIIKF-YWZLYKJASA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-4-35-20(21-25-13-16(24)14-26-21)15(2)36(32,33)30-23-29-28-22(18-11-8-12-19(27-18)34-3)31(23)17-9-6-5-7-10-17/h5-15,20H,4H2,1-3H3,(H,29,30)/t15-,20-/m0/s1.
What are the key properties of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 513.56 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 122701395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).