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

C23H22FN7O5S — CID 176523683

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

(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 176523683) has the molecular formula C23H22FN7O5S and a molecular weight of 527.54 g/mol. Its IUPAC name is (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 176523683
• Molecular Formula: C23H22FN7O5S
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.14
• IUPAC Name: (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(C2=C=C=CN=C2)n1-c1c(O)cccc1OC
• InChI: InChI=1S/C23H22FN7O5S/c1-4-36-20(21-26-12-16(24)13-27-21)14(2)37(33,34)30-23-29-28-22(15-7-6-10-25-11-15)31(23)19-17(32)8-5-9-18(19)35-3/h5,8-14,20,32H,4H2,1-3H3,(H,29,30)/t14-,20-/m0/s1
• InChIKey: QODVCPNILYLDDK-XOBRGWDASA-N
• XLogP: 2.55
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 176523683) is (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-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-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(C2=C=C=CN=C2)n1-c1c(O)cccc1OC.

What is the InChIKey of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is QODVCPNILYLDDK-XOBRGWDASA-N. The full InChI is InChI=1S/C23H22FN7O5S/c1-4-36-20(21-26-12-16(24)13-27-21)14(2)37(33,34)30-23-29-28-22(15-7-6-10-25-11-15)31(23)19-17(32)8-5-9-18(19)35-3/h5,8-14,20,32H,4H2,1-3H3,(H,29,30)/t14-,20-/m0/s1.

What are the key properties of (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 527.54 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 176523683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).