4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C20H19ClF3N5O2 — CID 87110347

IUPAC4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(O)C(F)(F)F)cc(Cl)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-10-6-11(2-5-13(10)19(31)27-12-3-4-12)15-8-26-18-14(7-17(21)28-29(15)18)25-9-16(30)20(22,23)24/h2,5-8,12,16,25,30H,3-4,9H2,1H3,(H,27,31)
InChIKeyKRNCURCYWRLGSM-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.59
Rot. Bonds6

About 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 87110347) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID87110347
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(O)C(F)(F)F)cc(Cl)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-10-6-11(2-5-13(10)19(31)27-12-3-4-12)15-8-26-18-14(7-17(21)28-29(15)18)25-9-16(30)20(22,23)24/h2,5-8,12,16,25,30H,3-4,9H2,1H3,(H,27,31)
InChIKeyKRNCURCYWRLGSM-UHFFFAOYSA-N
XLogP3.59
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 87110347) is 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(O)C(F)(F)F)cc(Cl)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is KRNCURCYWRLGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-10-6-11(2-5-13(10)19(31)27-12-3-4-12)15-8-26-18-14(7-17(21)28-29(15)18)25-9-16(30)20(22,23)24/h2,5-8,12,16,25,30H,3-4,9H2,1H3,(H,27,31).
What are the key properties of 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 453.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 87110347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).