(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-methylpyrimidin-2-yl)butane-2-sulfonamide

C25H30N8O4S — CID 134558920

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-methylpyrimidin-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-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134558920) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 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-methylpyrimidin-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-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 134558920
• Molecular Formula: C25H30N8O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• 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-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cnn2c1CCC2
• InChI: InChI=1S/C25H30N8O4S/c1-15-12-26-23(27-13-15)16(2)17(3)38(34,35)31-25-30-29-24(18-14-28-32-11-7-8-19(18)32)33(25)22-20(36-4)9-6-10-21(22)37-5/h6,9-10,12-14,16-17H,7-8,11H2,1-5H3,(H,30,31)/t16-,17-/m0/s1
• InChIKey: HCKAWNBHNDHCTK-IRXDYDNUSA-N
• XLogP: 3.13
• TPSA: 138.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methylpyrimidin-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-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134558920) 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-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cnn2c1CCC2.

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-methylpyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is HCKAWNBHNDHCTK-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-15-12-26-23(27-13-15)16(2)17(3)38(34,35)31-25-30-29-24(18-14-28-32-11-7-8-19(18)32)33(25)22-20(36-4)9-6-10-21(22)37-5/h6,9-10,12-14,16-17H,7-8,11H2,1-5H3,(H,30,31)/t16-,17-/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-methylpyrimidin-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-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 538.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).