5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide

C24H18F3N7O4 — CID 154697496

IUPAC5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3N7O4/c1-37-23-16(22(36)29-11-14-4-2-3-5-18(14)38-24(25,26)27)10-15(12-30-23)17-6-7-20-31-19(13-34(20)33-17)32-21(35)8-9-28/h2-7,10,12-13H,8,11H2,1H3,(H,29,36)(H,32,35)
InChIKeySXSPNDRJTMKYIG-UHFFFAOYSA-N
MW525.45 g/mol
LogP3.48
Rot. Bonds8

About 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide

5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 154697496) has the molecular formula C24H18F3N7O4 and a molecular weight of 525.45 g/mol. Its IUPAC name is 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID154697496
Molecular FormulaC24H18F3N7O4
Molecular Weight525.45 g/mol
Exact Mass525.14
IUPAC Name5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3N7O4/c1-37-23-16(22(36)29-11-14-4-2-3-5-18(14)38-24(25,26)27)10-15(12-30-23)17-6-7-20-31-19(13-34(20)33-17)32-21(35)8-9-28/h2-7,10,12-13H,8,11H2,1H3,(H,29,36)(H,32,35)
InChIKeySXSPNDRJTMKYIG-UHFFFAOYSA-N
XLogP3.48
TPSA143.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 154697496) is 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is SXSPNDRJTMKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O4/c1-37-23-16(22(36)29-11-14-4-2-3-5-18(14)38-24(25,26)27)10-15(12-30-23)17-6-7-20-31-19(13-34(20)33-17)32-21(35)8-9-28/h2-7,10,12-13H,8,11H2,1H3,(H,29,36)(H,32,35).
What are the key properties of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 525.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 154697496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).