N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C28H28FN5O3 — CID 118732122

IUPACN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C28H28FN5O3/c29-21-5-9-23(10-6-21)37-26-15-24(30-16-18-11-13-36-14-12-18)27-31-17-25(34(27)33-26)19-1-3-20(4-2-19)28(35)32-22-7-8-22/h1-6,9-10,15,17-18,22,30H,7-8,11-14,16H2,(H,32,35)
InChIKeyRFMRNASXGCKQJG-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.06
Rot. Bonds8

About N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 118732122) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID118732122
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C28H28FN5O3/c29-21-5-9-23(10-6-21)37-26-15-24(30-16-18-11-13-36-14-12-18)27-31-17-25(34(27)33-26)19-1-3-20(4-2-19)28(35)32-22-7-8-22/h1-6,9-10,15,17-18,22,30H,7-8,11-14,16H2,(H,32,35)
InChIKeyRFMRNASXGCKQJG-UHFFFAOYSA-N
XLogP5.06
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 118732122) is N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is RFMRNASXGCKQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-21-5-9-23(10-6-21)37-26-15-24(30-16-18-11-13-36-14-12-18)27-31-17-25(34(27)33-26)19-1-3-20(4-2-19)28(35)32-22-7-8-22/h1-6,9-10,15,17-18,22,30H,7-8,11-14,16H2,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 501.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 118732122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).