4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile

C33H32Cl2N6O5S — CID 22467966

About 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile

4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 22467966) has the molecular formula C33H32Cl2N6O5S and a molecular weight of 695.63 g/mol. Its IUPAC name is 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
• PubChem CID: 22467966
• Molecular Formula: C33H32Cl2N6O5S
• Molecular Weight: 695.63 g/mol
• Exact Mass: 694.15
• IUPAC Name: 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
• SMILES: Cc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3Cl)cccn2c1C
• InChI: InChI=1S/C33H32Cl2N6O5S/c1-21-22(2)40-13-4-6-28(31(40)37-21)46-20-25-26(34)11-12-29(30(25)35)47(44,45)41-14-3-5-27(41)33(43)39-17-15-38(16-18-39)32(42)24-9-7-23(19-36)8-10-24/h4,6-13,27H,3,5,14-18,20H2,1-2H3
• InChIKey: IUNRPXLUTAWBHE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 128.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile (CID 22467966) is 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The canonical SMILES for 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile is Cc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3Cl)cccn2c1C.

What is the InChIKey of 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The InChIKey is IUNRPXLUTAWBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O5S/c1-21-22(2)40-13-4-6-28(31(40)37-21)46-20-25-26(34)11-12-29(30(25)35)47(44,45)41-14-3-5-27(41)33(43)39-17-15-38(16-18-39)32(42)24-9-7-23(19-36)8-10-24/h4,6-13,27H,3,5,14-18,20H2,1-2H3.

What are the key properties of 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 695.63 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 22467966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).