N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C25H22FN9O2 — CID 118643517

IUPACN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCc4nn[nH]n4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C25H22FN9O2/c1-14-9-15(5-8-19(14)25(36)29-17-6-7-17)21-12-28-24-20(27-13-22-30-33-34-31-22)11-23(32-35(21)24)37-18-4-2-3-16(26)10-18/h2-5,8-12,17,27H,6-7,13H2,1H3,(H,29,36)(H,30,31,33,34)
InChIKeyVEQGUOXRDBHJMV-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.65
Rot. Bonds8

About N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118643517) has the molecular formula C25H22FN9O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID118643517
Molecular FormulaC25H22FN9O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCc4nn[nH]n4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C25H22FN9O2/c1-14-9-15(5-8-19(14)25(36)29-17-6-7-17)21-12-28-24-20(27-13-22-30-33-34-31-22)11-23(32-35(21)24)37-18-4-2-3-16(26)10-18/h2-5,8-12,17,27H,6-7,13H2,1H3,(H,29,36)(H,30,31,33,34)
InChIKeyVEQGUOXRDBHJMV-UHFFFAOYSA-N
XLogP3.65
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118643517) is N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCc4nn[nH]n4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is VEQGUOXRDBHJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O2/c1-14-9-15(5-8-19(14)25(36)29-17-6-7-17)21-12-28-24-20(27-13-22-30-33-34-31-22)11-23(32-35(21)24)37-18-4-2-3-16(26)10-18/h2-5,8-12,17,27H,6-7,13H2,1H3,(H,29,36)(H,30,31,33,34).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 499.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluorophenoxy)-8-(2H-tetrazol-5-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118643517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).