3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol

C23H13BrCl2F3N7O — CID 87680477

IUPAC3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol
SMILESClc1ccc2ncc(Br)n2n1.OC(c1cc2cccnc2cc1C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C17H10ClF3N4O.C6H3BrClN3/c18-14-3-4-15-23-8-13(25(15)24-14)16(26)10-6-9-2-1-5-22-12(9)7-11(10)17(19,20)21;7-4-3-9-6-2-1-5(8)10-11(4)6/h1-8,16,26H;1-3H
InChIKeyRXKHCVBQAYCBME-UHFFFAOYSA-N
MW611.21 g/mol
LogP6.18
Rot. Bonds2

About 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol

3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol (PubChem CID 87680477) has the molecular formula C23H13BrCl2F3N7O and a molecular weight of 611.21 g/mol. Its IUPAC name is 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol.

Molecular Properties

Compound Name3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol
PubChem CID87680477
Molecular FormulaC23H13BrCl2F3N7O
Molecular Weight611.21 g/mol
Exact Mass608.97
IUPAC Name3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol
SMILESClc1ccc2ncc(Br)n2n1.OC(c1cc2cccnc2cc1C(F)(F)F)c1cnc2ccc(Cl)nn12
InChIInChI=1S/C17H10ClF3N4O.C6H3BrClN3/c18-14-3-4-15-23-8-13(25(15)24-14)16(26)10-6-9-2-1-5-22-12(9)7-11(10)17(19,20)21;7-4-3-9-6-2-1-5(8)10-11(4)6/h1-8,16,26H;1-3H
InChIKeyRXKHCVBQAYCBME-UHFFFAOYSA-N
XLogP6.18
TPSA93.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.21
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol?
The IUPAC name of 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol (CID 87680477) is 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol.
What is the SMILES notation for 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol?
The canonical SMILES for 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol is Clc1ccc2ncc(Br)n2n1.OC(c1cc2cccnc2cc1C(F)(F)F)c1cnc2ccc(Cl)nn12.
What is the InChIKey of 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol?
The InChIKey is RXKHCVBQAYCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O.C6H3BrClN3/c18-14-3-4-15-23-8-13(25(15)24-14)16(26)10-6-9-2-1-5-22-12(9)7-11(10)17(19,20)21;7-4-3-9-6-2-1-5(8)10-11(4)6/h1-8,16,26H;1-3H.
What are the key properties of 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol?
3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol has a molecular weight of 611.21 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloroimidazo[1,2-b]pyridazine;(6-chloroimidazo[1,2-b]pyridazin-3-yl)-[7-(trifluoromethyl)quinolin-6-yl]methanol is sourced from PubChem (CID 87680477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).