3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid

C29H26F3N7O3 — CID 71137261

IUPAC3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)cnn12
InChIInChI=1S/C29H26F3N7O3/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42)
InChIKeyZLRZHPRODQMFFR-UHFFFAOYSA-N
MW577.57 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid

3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid (PubChem CID 71137261) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid
PubChem CID71137261
Molecular FormulaC29H26F3N7O3
Molecular Weight577.57 g/mol
Exact Mass577.20
IUPAC Name3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)cnn12
InChIInChI=1S/C29H26F3N7O3/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42)
InChIKeyZLRZHPRODQMFFR-UHFFFAOYSA-N
XLogP3.55
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid?
The IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid (CID 71137261) is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid.
What is the SMILES notation for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid?
The canonical SMILES for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)cnn12.
What is the InChIKey of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid?
The InChIKey is ZLRZHPRODQMFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42).
What are the key properties of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid?
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid has a molecular weight of 577.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid is sourced from PubChem (CID 71137261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).