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

C28H28FN5O3 — CID 66695591

IUPACN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCOC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H28FN5O3/c1-17-11-19(5-8-23(17)28(35)32-21-6-7-21)25-15-31-27-24(30-14-18-9-10-36-16-18)13-26(33-34(25)27)37-22-4-2-3-20(29)12-22/h2-5,8,11-13,15,18,21,30H,6-7,9-10,14,16H2,1H3,(H,32,35)
InChIKeyMRXTVEOGKURJNP-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.98
Rot. Bonds8

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

N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695591) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695591
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCOC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H28FN5O3/c1-17-11-19(5-8-23(17)28(35)32-21-6-7-21)25-15-31-27-24(30-14-18-9-10-36-16-18)13-26(33-34(25)27)37-22-4-2-3-20(29)12-22/h2-5,8,11-13,15,18,21,30H,6-7,9-10,14,16H2,1H3,(H,32,35)
InChIKeyMRXTVEOGKURJNP-UHFFFAOYSA-N
XLogP4.98
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.98
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-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695591) is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CCOC4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is MRXTVEOGKURJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-17-11-19(5-8-23(17)28(35)32-21-6-7-21)25-15-31-27-24(30-14-18-9-10-36-16-18)13-26(33-34(25)27)37-22-4-2-3-20(29)12-22/h2-5,8,11-13,15,18,21,30H,6-7,9-10,14,16H2,1H3,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 501.56 g/mol, XLogP of 4.98, 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-(3-fluorophenoxy)-8-(oxolan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).