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

C23H24FN7O4S — CID 122701873

IUPAC(1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H24FN7O4S/c1-14-12-25-21(26-13-14)20(35-4)15(2)36(32,33)30-23-29-28-22(18-6-5-7-19(27-18)34-3)31(23)17-10-8-16(24)9-11-17/h5-13,15,20H,1-4H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyPKQWHUIUURUXRW-YWZLYKJASA-N
MW513.56 g/mol
LogP3.09
Rot. Bonds9

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

(1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701873) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701873
Molecular FormulaC23H24FN7O4S
Molecular Weight513.56 g/mol
Exact Mass513.16
IUPAC Name(1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H24FN7O4S/c1-14-12-25-21(26-13-14)20(35-4)15(2)36(32,33)30-23-29-28-22(18-6-5-7-19(27-18)34-3)31(23)17-10-8-16(24)9-11-17/h5-13,15,20H,1-4H3,(H,29,30)/t15-,20-/m0/s1
InChIKeyPKQWHUIUURUXRW-YWZLYKJASA-N
XLogP3.09
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-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)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122701873) is (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccc(F)cc2)n1.
What is the InChIKey of (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is PKQWHUIUURUXRW-YWZLYKJASA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-14-12-25-21(26-13-14)20(35-4)15(2)36(32,33)30-23-29-28-22(18-6-5-7-19(27-18)34-3)31(23)17-10-8-16(24)9-11-17/h5-13,15,20H,1-4H3,(H,29,30)/t15-,20-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 513.56 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(4-fluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).