N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H25F2N5O4S — CID 66695690

IUPACN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCS(C)(=O)=O)cc(Oc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H25F2N5O4S/c1-15-12-16(6-9-18(15)26(34)31-17-7-8-17)21-14-30-25-20(29-10-11-38(2,35)36)13-23(32-33(21)25)37-22-5-3-4-19(27)24(22)28/h3-6,9,12-14,17,29H,7-8,10-11H2,1-2H3,(H,31,34)
InChIKeyJAYPJRQAIXAGJX-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.12
Rot. Bonds9

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

N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695690) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695690
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCS(C)(=O)=O)cc(Oc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H25F2N5O4S/c1-15-12-16(6-9-18(15)26(34)31-17-7-8-17)21-14-30-25-20(29-10-11-38(2,35)36)13-23(32-33(21)25)37-22-5-3-4-19(27)24(22)28/h3-6,9,12-14,17,29H,7-8,10-11H2,1-2H3,(H,31,34)
InChIKeyJAYPJRQAIXAGJX-UHFFFAOYSA-N
XLogP4.12
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695690) is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCS(C)(=O)=O)cc(Oc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is JAYPJRQAIXAGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-15-12-16(6-9-18(15)26(34)31-17-7-8-17)21-14-30-25-20(29-10-11-38(2,35)36)13-23(32-33(21)25)37-22-5-3-4-19(27)24(22)28/h3-6,9,12-14,17,29H,7-8,10-11H2,1-2H3,(H,31,34).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 541.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(2-methylsulfonylethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).