N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide

C40H45F3N8O2 — CID 53340665

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide (PubChem CID 53340665) has the molecular formula C40H45F3N8O2 and a molecular weight of 726.85 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide
• PubChem CID: 53340665
• Molecular Formula: C40H45F3N8O2
• Molecular Weight: 726.85 g/mol
• Exact Mass: 726.36
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccc(N6CCN(C)CC6)cc5)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C40H45F3N8O2/c1-4-49-17-19-50(20-18-49)26-29-7-8-31(24-34(29)40(41,42)43)46-39(52)28-6-5-27(2)35(23-28)53-36-25-37(47-38-33(36)13-14-44-38)45-30-9-11-32(12-10-30)51-21-15-48(3)16-22-51/h5-14,23-25H,4,15-22,26H2,1-3H3,(H,46,52)(H2,44,45,47)
• InChIKey: QDDFFUGHKZEWEE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 92.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.85
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide (CID 53340665) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccc(N6CCN(C)CC6)cc5)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide?

The InChIKey is QDDFFUGHKZEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N8O2/c1-4-49-17-19-50(20-18-49)26-29-7-8-31(24-34(29)40(41,42)43)46-39(52)28-6-5-27(2)35(23-28)53-36-25-37(47-38-33(36)13-14-44-38)45-30-9-11-32(12-10-30)51-21-15-48(3)16-22-51/h5-14,23-25H,4,15-22,26H2,1-3H3,(H,46,52)(H2,44,45,47).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 726.85 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 53340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).