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

C26H23F4N5OS — CID 66691282

IUPACN-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H23F4N5OS/c1-15-12-16(6-9-18(15)25(36)33-17-7-8-17)21-14-32-24-20(31-11-10-26(28,29)30)13-23(34-35(21)24)37-22-5-3-2-4-19(22)27/h2-6,9,12-14,17,31H,7-8,10-11H2,1H3,(H,33,36)
InChIKeyOQFZVJYENWMKEJ-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.25
Rot. Bonds8

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

N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691282) has the molecular formula C26H23F4N5OS and a molecular weight of 529.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691282
Molecular FormulaC26H23F4N5OS
Molecular Weight529.56 g/mol
Exact Mass529.16
IUPAC NameN-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H23F4N5OS/c1-15-12-16(6-9-18(15)25(36)33-17-7-8-17)21-14-32-24-20(31-11-10-26(28,29)30)13-23(34-35(21)24)37-22-5-3-2-4-19(22)27/h2-6,9,12-14,17,31H,7-8,10-11H2,1H3,(H,33,36)
InChIKeyOQFZVJYENWMKEJ-UHFFFAOYSA-N
XLogP6.25
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691282) is N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-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-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4F)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is OQFZVJYENWMKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5OS/c1-15-12-16(6-9-18(15)25(36)33-17-7-8-17)21-14-32-24-20(31-11-10-26(28,29)30)13-23(34-35(21)24)37-22-5-3-2-4-19(22)27/h2-6,9,12-14,17,31H,7-8,10-11H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 529.56 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).