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

C21H18FN7O5S — CID 176523675

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

(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 176523675) has the molecular formula C21H18FN7O5S and a molecular weight of 499.48 g/mol. Its IUPAC name is (1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-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-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 176523675
• Molecular Formula: C21H18FN7O5S
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.11
• IUPAC Name: (1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1C1=C=C=CN=C1
• InChI: InChI=1S/C21H18FN7O5S/c1-12(18(31)19-24-10-14(22)11-25-19)35(32,33)28-21-27-26-20(13-5-4-8-23-9-13)29(21)17-15(30)6-3-7-16(17)34-2/h3,6-12,18,30-31H,1-2H3,(H,27,28)/t12-,18-/m0/s1
• InChIKey: MKQAMAPDKDZJOR-SGTLLEGYSA-N
• XLogP: 1.51
• TPSA: 164.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-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-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 176523675) is (1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-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-(5-fluoropyrimidin-2-yl)-1-hydroxy-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-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1C1=C=C=CN=C1.

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

The InChIKey is MKQAMAPDKDZJOR-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H18FN7O5S/c1-12(18(31)19-24-10-14(22)11-25-19)35(32,33)28-21-27-26-20(13-5-4-8-23-9-13)29(21)17-15(30)6-3-7-16(17)34-2/h3,6-12,18,30-31H,1-2H3,(H,27,28)/t12-,18-/m0/s1.

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

(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 499.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxy-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 176523675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).