4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

C34H38F3N7O2 — CID 177380163

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIInChI=1S/C34H38F3N7O2/c1-23(2)38-13-18-46-32-12-11-31-39-21-29(44(31)41-32)10-8-25-19-26(6-5-24(25)3)33(45)40-28-9-7-27(30(20-28)34(35,36)37)22-43-16-14-42(4)15-17-43/h5-7,9,11-12,19-21,23,38H,13-18,22H2,1-4H3,(H,40,45)
InChIKeyFWEAPVSZAHZTHG-UHFFFAOYSA-N
MW633.72 g/mol
LogP4.83
Rot. Bonds9

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (PubChem CID 177380163) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
PubChem CID177380163
Molecular FormulaC34H38F3N7O2
Molecular Weight633.72 g/mol
Exact Mass633.30
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIInChI=1S/C34H38F3N7O2/c1-23(2)38-13-18-46-32-12-11-31-39-21-29(44(31)41-32)10-8-25-19-26(6-5-24(25)3)33(45)40-28-9-7-27(30(20-28)34(35,36)37)22-43-16-14-42(4)15-17-43/h5-7,9,11-12,19-21,23,38H,13-18,22H2,1-4H3,(H,40,45)
InChIKeyFWEAPVSZAHZTHG-UHFFFAOYSA-N
XLogP4.83
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (CID 177380163) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The InChIKey is FWEAPVSZAHZTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O2/c1-23(2)38-13-18-46-32-12-11-31-39-21-29(44(31)41-32)10-8-25-19-26(6-5-24(25)3)33(45)40-28-9-7-27(30(20-28)34(35,36)37)22-43-16-14-42(4)15-17-43/h5-7,9,11-12,19-21,23,38H,13-18,22H2,1-4H3,(H,40,45).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-[2-(propan-2-ylamino)ethoxy]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 177380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).