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

C28H28FN5O4 — CID 78320433

IUPACN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
InChIInChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35)
InChIKeyBNMXHMAJSLYHSR-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.60
Rot. Bonds9

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

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 78320433) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID78320433
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
InChIInChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35)
InChIKeyBNMXHMAJSLYHSR-UHFFFAOYSA-N
XLogP4.60
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 78320433) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is BNMXHMAJSLYHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 517.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 78320433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).