(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

C25H30N8O5S — CID 134542145

About (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134542145) has the molecular formula C25H30N8O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 134542145
• Molecular Formula: C25H30N8O5S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.21
• IUPAC Name: (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cnn4c3CCC4)n2-c2c(OC)cccc2OC)nc1
• InChI: InChI=1S/C25H30N8O5S/c1-15(23-26-12-17(36-3)13-27-23)16(2)39(34,35)31-25-30-29-24(18-14-28-32-11-7-8-19(18)32)33(25)22-20(37-4)9-6-10-21(22)38-5/h6,9-10,12-16H,7-8,11H2,1-5H3,(H,30,31)/t15-,16-/m0/s1
• InChIKey: VLVPUOBCZVPQCJ-HOTGVXAUSA-N
• XLogP: 2.83
• TPSA: 148.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 134542145) is (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cnn4c3CCC4)n2-c2c(OC)cccc2OC)nc1.

What is the InChIKey of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is VLVPUOBCZVPQCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H30N8O5S/c1-15(23-26-12-17(36-3)13-27-23)16(2)39(34,35)31-25-30-29-24(18-14-28-32-11-7-8-19(18)32)33(25)22-20(37-4)9-6-10-21(22)38-5/h6,9-10,12-16H,7-8,11H2,1-5H3,(H,30,31)/t15-,16-/m0/s1.

What are the key properties of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 554.63 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).