3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine

C26H28ClN7O5S — CID 162024751

About 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine

3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162024751) has the molecular formula C26H28ClN7O5S and a molecular weight of 586.07 g/mol. Its IUPAC name is 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162024751
• Molecular Formula: C26H28ClN7O5S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.16
• IUPAC Name: 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1=CNC2N=CC=CC12
• InChI: InChI=1S/C26H28ClN7O5S/c1-15(23(39-4)25-29-11-16(27)12-30-25)40(35,36)14-21-32-33-26(18-13-31-24-17(18)7-6-10-28-24)34(21)22-19(37-2)8-5-9-20(22)38-3/h5-13,15,17,23-24,31H,14H2,1-4H3/t15-,17?,23-,24?/m0/s1
• InChIKey: YVFLUVZAGKBLRJ-AWNBIMQESA-N
• XLogP: 2.95
• TPSA: 142.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine (CID 162024751) is 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1=CNC2N=CC=CC12.

What is the InChIKey of 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is YVFLUVZAGKBLRJ-AWNBIMQESA-N. The full InChI is InChI=1S/C26H28ClN7O5S/c1-15(23(39-4)25-29-11-16(27)12-30-25)40(35,36)14-21-32-33-26(18-13-31-24-17(18)7-6-10-28-24)34(21)22-19(37-2)8-5-9-20(22)38-3/h5-13,15,17,23-24,31H,14H2,1-4H3/t15-,17?,23-,24?/m0/s1.

What are the key properties of 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 586.07 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162024751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).