2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C25H28FN7O4S — CID 158096927

About 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 158096927) has the molecular formula C25H28FN7O4S and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

• Compound Name: 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
• PubChem CID: 158096927
• Molecular Formula: C25H28FN7O4S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cc2n(n1)CCC2
• InChI: InChI=1S/C25H28FN7O4S/c1-15(24-27-12-17(26)13-28-24)16(2)38(34,35)14-22-29-30-25(19-11-18-7-6-10-32(18)31-19)33(22)23-20(36-3)8-5-9-21(23)37-4/h5,8-9,11-13,15-16H,6-7,10,14H2,1-4H3/t15-,16-/m0/s1
• InChIKey: FOTXQTQKCKJUFH-HOTGVXAUSA-N
• XLogP: 3.13
• TPSA: 126.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The IUPAC name of 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 158096927) is 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

What is the SMILES notation for 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The canonical SMILES for 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cc2n(n1)CCC2.

What is the InChIKey of 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The InChIKey is FOTXQTQKCKJUFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H28FN7O4S/c1-15(24-27-12-17(26)13-28-24)16(2)38(34,35)14-22-29-30-25(19-11-18-7-6-10-32(18)31-19)33(22)23-20(36-3)8-5-9-21(23)37-4/h5,8-9,11-13,15-16H,6-7,10,14H2,1-4H3/t15-,16-/m0/s1.

What are the key properties of 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 541.61 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 158096927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).