3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide

C28H24ClF3N6O — CID 162517584

IUPAC3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCc1c(C#Cc2cnc3ccc(N4CCC[C@H](N)C4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/t21-/m0/s1
InChIKeyAADXSEVDTNPICQ-NRFANRHFSA-N
MW552.99 g/mol
LogP5.29
Rot. Bonds3

About 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide

3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide (PubChem CID 162517584) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
PubChem CID162517584
Molecular FormulaC28H24ClF3N6O
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCc1c(C#Cc2cnc3ccc(N4CCC[C@H](N)C4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/t21-/m0/s1
InChIKeyAADXSEVDTNPICQ-NRFANRHFSA-N
XLogP5.29
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The IUPAC name of 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide (CID 162517584) is 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The canonical SMILES for 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide is Cc1c(C#Cc2cnc3ccc(N4CCC[C@H](N)C4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The InChIKey is AADXSEVDTNPICQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c1-17-18(4-2-6-24(17)27(39)35-22-13-19(28(30,31)32)12-20(29)14-22)7-8-23-15-34-25-9-10-26(36-38(23)25)37-11-3-5-21(33)16-37/h2,4,6,9-10,12-15,21H,3,5,11,16,33H2,1H3,(H,35,39)/t21-/m0/s1.
What are the key properties of 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide has a molecular weight of 552.99 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(3S)-3-aminopiperidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 162517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).