4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide

C32H37F3N6OS — CID 53340420

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53340420) has the molecular formula C32H37F3N6OS and a molecular weight of 610.75 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 53340420
• Molecular Formula: C32H37F3N6OS
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.27
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cccc(NCc4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H37F3N6OS/c1-4-40-12-14-41(15-13-40)20-23-9-8-22(16-28(23)32(33,34)35)31(42)39-26-7-5-6-25(17-26)37-18-24-19-38-30-27(10-11-36-30)29(24)43-21(2)3/h5-11,16-17,19,21,37H,4,12-15,18,20H2,1-3H3,(H,36,38)(H,39,42)
• InChIKey: JEVKQIUVKYGJMC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide (CID 53340420) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(NCc4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JEVKQIUVKYGJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6OS/c1-4-40-12-14-41(15-13-40)20-23-9-8-22(16-28(23)32(33,34)35)31(42)39-26-7-5-6-25(17-26)37-18-24-19-38-30-27(10-11-36-30)29(24)43-21(2)3/h5-11,16-17,19,21,37H,4,12-15,18,20H2,1-3H3,(H,36,38)(H,39,42).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 610.75 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53340420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).