N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide

C29H32F3N5O2+2 — CID 117072047

About N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide

N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide (PubChem CID 117072047) has the molecular formula C29H32F3N5O2+2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
• PubChem CID: 117072047
• Molecular Formula: C29H32F3N5O2+2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
• SMILES: CC[NH+]1CC[NH+](Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)/p+2
• InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-P
• XLogP: 3.24
• TPSA: 75.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide (CID 117072047) is N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide is CC[NH+]1CC[NH+](Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?

The InChIKey is SMPGEBOIKULBCT-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)/p+2.

What are the key properties of N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide?

N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide has a molecular weight of 539.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide is sourced from PubChem (CID 117072047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).