N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide

C23H20F3N9O2 — CID 57385131

IUPACN-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NCC#N)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C23H20F3N9O2/c1-14(21(36)28-6-5-27)34-12-17(10-31-34)16-8-20-29-11-19(35(20)32-9-16)15-3-2-4-18(7-15)33-22(37)30-13-23(24,25)26/h2-4,7-12,14H,6,13H2,1H3,(H,28,36)(H2,30,33,37)
InChIKeyOYPCXBSGIOGNHG-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.14
Rot. Bonds7

About N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide

N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (PubChem CID 57385131) has the molecular formula C23H20F3N9O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
PubChem CID57385131
Molecular FormulaC23H20F3N9O2
Molecular Weight511.47 g/mol
Exact Mass511.17
IUPAC NameN-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NCC#N)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C23H20F3N9O2/c1-14(21(36)28-6-5-27)34-12-17(10-31-34)16-8-20-29-11-19(35(20)32-9-16)15-3-2-4-18(7-15)33-22(37)30-13-23(24,25)26/h2-4,7-12,14H,6,13H2,1H3,(H,28,36)(H2,30,33,37)
InChIKeyOYPCXBSGIOGNHG-UHFFFAOYSA-N
XLogP3.14
TPSA142.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide 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 N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The IUPAC name of N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (CID 57385131) is N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide is CC(C(=O)NCC#N)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The InChIKey is OYPCXBSGIOGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O2/c1-14(21(36)28-6-5-27)34-12-17(10-31-34)16-8-20-29-11-19(35(20)32-9-16)15-3-2-4-18(7-15)33-22(37)30-13-23(24,25)26/h2-4,7-12,14H,6,13H2,1H3,(H,28,36)(H2,30,33,37).
What are the key properties of N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide has a molecular weight of 511.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 57385131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).