(1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H26F2N8O3S — CID 134544050

About (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134544050) has the molecular formula C23H26F2N8O3S and a molecular weight of 532.58 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134544050
• Molecular Formula: C23H26F2N8O3S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.18
• IUPAC Name: (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(F)cccc2F)nc1
• InChI: InChI=1S/C23H26F2N8O3S/c1-13(2)36-20(21-26-11-14(3)12-27-21)15(4)37(34,35)31-23-29-28-22(18-9-10-32(5)30-18)33(23)19-16(24)7-6-8-17(19)25/h6-13,15,20H,1-5H3,(H,29,31)/t15-,20+/m0/s1
• InChIKey: PXDXSJNJMLCBHE-MGPUTAFESA-N
• XLogP: 3.34
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134544050) is (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(F)cccc2F)nc1.

What is the InChIKey of (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is PXDXSJNJMLCBHE-MGPUTAFESA-N. The full InChI is InChI=1S/C23H26F2N8O3S/c1-13(2)36-20(21-26-11-14(3)12-27-21)15(4)37(34,35)31-23-29-28-22(18-9-10-32(5)30-18)33(23)19-16(24)7-6-8-17(19)25/h6-13,15,20H,1-5H3,(H,29,31)/t15-,20+/m0/s1.

What are the key properties of (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 532.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134544050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).