2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone

C31H33ClFN5O — CID 70662156

About 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone

2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone (PubChem CID 70662156) has the molecular formula C31H33ClFN5O and a molecular weight of 546.09 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 70662156
• Molecular Formula: C31H33ClFN5O
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
• SMILES: CC1(C)CC(C(C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)CN1
• InChI: InChI=1S/C31H33ClFN5O/c1-31(2)17-22(18-36-31)27(21-8-9-25(32)26(33)16-21)30(39)38-14-12-37(13-15-38)28-23-10-11-34-29(23)35-19-24(28)20-6-4-3-5-7-20/h3-11,16,19,22,27,36H,12-15,17-18H2,1-2H3,(H,34,35)
• InChIKey: LWHZCHWATHUYKO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone (CID 70662156) is 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone is CC1(C)CC(C(C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)CN1.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is LWHZCHWATHUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O/c1-31(2)17-22(18-36-31)27(21-8-9-25(32)26(33)16-21)30(39)38-14-12-37(13-15-38)28-23-10-11-34-29(23)35-19-24(28)20-6-4-3-5-7-20/h3-11,16,19,22,27,36H,12-15,17-18H2,1-2H3,(H,34,35).

What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone?

2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 546.09 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70662156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).