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

C27H28FN5O4S — CID 118643520

IUPACN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCCS(C)(=O)=O)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H28FN5O4S/c1-17-13-18(7-10-22(17)27(34)31-20-8-9-20)24-16-30-26-23(29-11-4-12-38(2,35)36)15-25(32-33(24)26)37-21-6-3-5-19(28)14-21/h3,5-7,10,13-16,20,29H,4,8-9,11-12H2,1-2H3,(H,31,34)
InChIKeyCTYAGBHXHDLDFI-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.37
Rot. Bonds10

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

N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118643520) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID118643520
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCCS(C)(=O)=O)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H28FN5O4S/c1-17-13-18(7-10-22(17)27(34)31-20-8-9-20)24-16-30-26-23(29-11-4-12-38(2,35)36)15-25(32-33(24)26)37-21-6-3-5-19(28)14-21/h3,5-7,10,13-16,20,29H,4,8-9,11-12H2,1-2H3,(H,31,34)
InChIKeyCTYAGBHXHDLDFI-UHFFFAOYSA-N
XLogP4.37
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118643520) is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCCS(C)(=O)=O)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is CTYAGBHXHDLDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-17-13-18(7-10-22(17)27(34)31-20-8-9-20)24-16-30-26-23(29-11-4-12-38(2,35)36)15-25(32-33(24)26)37-21-6-3-5-19(28)14-21/h3,5-7,10,13-16,20,29H,4,8-9,11-12H2,1-2H3,(H,31,34).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 537.62 g/mol, XLogP of 4.37, 10 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-fluorophenoxy)-8-(3-methylsulfonylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118643520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).