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

C27H27F2N5O3 — CID 66691306

IUPACN-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)c(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H27F2N5O3/c1-15-10-16(4-8-19(15)26(35)32-17-5-6-17)23-13-30-25-22(31-14-27(2,3)36)12-24(33-34(23)25)37-18-7-9-20(28)21(29)11-18/h4,7-13,17,31,36H,5-6,14H2,1-3H3,(H,32,35)
InChIKeyKDBGHFSTGHMLCA-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.85
Rot. Bonds8

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

N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691306) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691306
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC NameN-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)c(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H27F2N5O3/c1-15-10-16(4-8-19(15)26(35)32-17-5-6-17)23-13-30-25-22(31-14-27(2,3)36)12-24(33-34(23)25)37-18-7-9-20(28)21(29)11-18/h4,7-13,17,31,36H,5-6,14H2,1-3H3,(H,32,35)
InChIKeyKDBGHFSTGHMLCA-UHFFFAOYSA-N
XLogP4.85
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.85
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-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691306) is N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)c(F)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is KDBGHFSTGHMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-15-10-16(4-8-19(15)26(35)32-17-5-6-17)23-13-30-25-22(31-14-27(2,3)36)12-24(33-34(23)25)37-18-7-9-20(28)21(29)11-18/h4,7-13,17,31,36H,5-6,14H2,1-3H3,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 507.54 g/mol, XLogP of 4.85, 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-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).