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

C26H24F3N5O2S — CID 66695784

IUPACN-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5O2S/c1-15-12-16(6-9-18(15)25(36)32-17-7-8-17)20-14-31-24-19(30-11-10-26(27,28)29)13-23(33-34(20)24)37-22-5-3-2-4-21(22)35/h2-6,9,12-14,17,30,35H,7-8,10-11H2,1H3,(H,32,36)
InChIKeyJYXLDUXXLRWNEY-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.82
Rot. Bonds8

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

N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695784) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695784
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC NameN-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5O2S/c1-15-12-16(6-9-18(15)25(36)32-17-7-8-17)20-14-31-24-19(30-11-10-26(27,28)29)13-23(33-34(20)24)37-22-5-3-2-4-21(22)35/h2-6,9,12-14,17,30,35H,7-8,10-11H2,1H3,(H,32,36)
InChIKeyJYXLDUXXLRWNEY-UHFFFAOYSA-N
XLogP5.82
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695784) is N-cyclopropyl-4-[6-(2-hydroxyphenyl)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-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4O)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is JYXLDUXXLRWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-15-12-16(6-9-18(15)25(36)32-17-7-8-17)20-14-31-24-19(30-11-10-26(27,28)29)13-23(33-34(20)24)37-22-5-3-2-4-21(22)35/h2-6,9,12-14,17,30,35H,7-8,10-11H2,1H3,(H,32,36).
What are the key properties of N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 527.57 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).