5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C30H30F3N7O3 — CID 166989917

IUPAC5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOCCOc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C30H30F3N7O3/c1-38-9-11-39(12-10-38)20-22-4-5-24(16-26(22)30(31,32)33)36-29(41)23-15-21(17-34-18-23)3-6-25-19-35-27-7-8-28(37-40(25)27)43-14-13-42-2/h4-5,7-8,15-19H,9-14,20H2,1-2H3,(H,36,41)
InChIKeyQRDTWZLXDCRLKR-UHFFFAOYSA-N
MW593.61 g/mol
LogP3.57
Rot. Bonds8

About 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 166989917) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID166989917
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOCCOc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2n1
InChIInChI=1S/C30H30F3N7O3/c1-38-9-11-39(12-10-38)20-22-4-5-24(16-26(22)30(31,32)33)36-29(41)23-15-21(17-34-18-23)3-6-25-19-35-27-7-8-28(37-40(25)27)43-14-13-42-2/h4-5,7-8,15-19H,9-14,20H2,1-2H3,(H,36,41)
InChIKeyQRDTWZLXDCRLKR-UHFFFAOYSA-N
XLogP3.57
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 166989917) is 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COCCOc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2n1.
What is the InChIKey of 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QRDTWZLXDCRLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-38-9-11-39(12-10-38)20-22-4-5-24(16-26(22)30(31,32)33)36-29(41)23-15-21(17-34-18-23)3-6-25-19-35-27-7-8-28(37-40(25)27)43-14-13-42-2/h4-5,7-8,15-19H,9-14,20H2,1-2H3,(H,36,41).
What are the key properties of 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(2-methoxyethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 166989917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).