N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H33F3N6OS — CID 66691305

IUPACN-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCN(CC)CCSc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C26H33F3N6OS/c1-4-34(5-2)12-13-37-23-15-21(30-11-10-26(27,28)29)24-31-16-22(35(24)33-23)18-6-9-20(17(3)14-18)25(36)32-19-7-8-19/h6,9,14-16,19,30H,4-5,7-8,10-13H2,1-3H3,(H,32,36)
InChIKeyFSJLCXWWRDNWAU-UHFFFAOYSA-N
MW534.65 g/mol
LogP5.40
Rot. Bonds12

About N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691305) has the molecular formula C26H33F3N6OS and a molecular weight of 534.65 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691305
Molecular FormulaC26H33F3N6OS
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC NameN-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCCN(CC)CCSc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C26H33F3N6OS/c1-4-34(5-2)12-13-37-23-15-21(30-11-10-26(27,28)29)24-31-16-22(35(24)33-23)18-6-9-20(17(3)14-18)25(36)32-19-7-8-19/h6,9,14-16,19,30H,4-5,7-8,10-13H2,1-3H3,(H,32,36)
InChIKeyFSJLCXWWRDNWAU-UHFFFAOYSA-N
XLogP5.40
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691305) is N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is CCN(CC)CCSc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.
What is the InChIKey of N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is FSJLCXWWRDNWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6OS/c1-4-34(5-2)12-13-37-23-15-21(30-11-10-26(27,28)29)24-31-16-22(35(24)33-23)18-6-9-20(17(3)14-18)25(36)32-19-7-8-19/h6,9,14-16,19,30H,4-5,7-8,10-13H2,1-3H3,(H,32,36).
What are the key properties of N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 534.65 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[2-(diethylamino)ethylsulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).