2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C33H33F2N5O5S — CID 159382571

About 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 159382571) has the molecular formula C33H33F2N5O5S and a molecular weight of 649.72 g/mol. Its IUPAC name is 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 159382571
• Molecular Formula: C33H33F2N5O5S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H33F2N5O5S/c1-43-30-15-21(2-4-28(30)40-11-9-39(10-12-40)24-18-44-19-24)27-16-25-26(38-27)6-8-37-32(25)22-3-5-29(23(14-22)17-36)45-31-7-13-46(41,42)20-33(31,34)35/h2-6,8,14-16,24,31,38H,7,9-13,18-20H2,1H3
• InChIKey: UWSUTLYLABAKQP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 120.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 159382571) is 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is UWSUTLYLABAKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5S/c1-43-30-15-21(2-4-28(30)40-11-9-39(10-12-40)24-18-44-19-24)27-16-25-26(38-27)6-8-37-32(25)22-3-5-29(23(14-22)17-36)45-31-7-13-46(41,42)20-33(31,34)35/h2-6,8,14-16,24,31,38H,7,9-13,18-20H2,1H3.

What are the key properties of 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 649.72 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoro-1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 159382571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).