3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C63H58F6N12O4 — CID 126550922

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)CC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C63H58F6N12O4/c1-42-7-9-46(33-44(42)13-17-52-38-70-58-5-3-21-72-80(52)58)60(84)74-50-15-11-48(56(35-50)62(64,65)66)40-78-29-25-76(26-30-78)23-19-54(82)37-55(83)20-24-77-27-31-79(32-28-77)41-49-12-16-51(36-57(49)63(67,68)69)75-61(85)47-10-8-43(2)45(34-47)14-18-53-39-71-59-6-4-22-73-81(53)59/h3-12,15-16,21-22,33-36,38-39H,19-20,23-32,37,40-41H2,1-2H3,(H,74,84)(H,75,85)
InChIKeyVVWAXNYJVBGQRB-UHFFFAOYSA-N
MW1161.22 g/mol
LogP8.97
Rot. Bonds16

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 126550922) has the molecular formula C63H58F6N12O4 and a molecular weight of 1161.22 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID126550922
Molecular FormulaC63H58F6N12O4
Molecular Weight1161.22 g/mol
Exact Mass1160.46
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)CC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C63H58F6N12O4/c1-42-7-9-46(33-44(42)13-17-52-38-70-58-5-3-21-72-80(52)58)60(84)74-50-15-11-48(56(35-50)62(64,65)66)40-78-29-25-76(26-30-78)23-19-54(82)37-55(83)20-24-77-27-31-79(32-28-77)41-49-12-16-51(36-57(49)63(67,68)69)75-61(85)47-10-8-43(2)45(34-47)14-18-53-39-71-59-6-4-22-73-81(53)59/h3-12,15-16,21-22,33-36,38-39H,19-20,23-32,37,40-41H2,1-2H3,(H,74,84)(H,75,85)
InChIKeyVVWAXNYJVBGQRB-UHFFFAOYSA-N
XLogP8.97
TPSA165.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.22
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 126550922) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)CC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VVWAXNYJVBGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58F6N12O4/c1-42-7-9-46(33-44(42)13-17-52-38-70-58-5-3-21-72-80(52)58)60(84)74-50-15-11-48(56(35-50)62(64,65)66)40-78-29-25-76(26-30-78)23-19-54(82)37-55(83)20-24-77-27-31-79(32-28-77)41-49-12-16-51(36-57(49)63(67,68)69)75-61(85)47-10-8-43(2)45(34-47)14-18-53-39-71-59-6-4-22-73-81(53)59/h3-12,15-16,21-22,33-36,38-39H,19-20,23-32,37,40-41H2,1-2H3,(H,74,84)(H,75,85).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1161.22 g/mol, XLogP of 8.97, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 126550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).