ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate

C30H30F3N5O5 — CID 130282675

IUPACethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2n1
InChIInChI=1S/C30H30F3N5O5/c1-2-40-29(39)23-15-37-25(34-23)11-12-26(35-37)38-18-9-10-19(38)14-20(13-18)41-16-22-27(36-43-28(22)17-7-8-17)21-5-3-4-6-24(21)42-30(31,32)33/h3-6,11-12,15,17-20H,2,7-10,13-14,16H2,1H3/t18-,19?,20?/m0/s1
InChIKeyVLFDAXJHVUAMLU-HDYDNRTBSA-N
MW597.59 g/mol
LogP6.05
Rot. Bonds9

About ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 130282675) has the molecular formula C30H30F3N5O5 and a molecular weight of 597.59 g/mol. Its IUPAC name is ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID130282675
Molecular FormulaC30H30F3N5O5
Molecular Weight597.59 g/mol
Exact Mass597.22
IUPAC Nameethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2n1
InChIInChI=1S/C30H30F3N5O5/c1-2-40-29(39)23-15-37-25(34-23)11-12-26(35-37)38-18-9-10-19(38)14-20(13-18)41-16-22-27(36-43-28(22)17-7-8-17)21-5-3-4-6-24(21)42-30(31,32)33/h3-6,11-12,15,17-20H,2,7-10,13-14,16H2,1H3/t18-,19?,20?/m0/s1
InChIKeyVLFDAXJHVUAMLU-HDYDNRTBSA-N
XLogP6.05
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
CID 118421869
ethyl 6-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylate
CID 118422086
2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]quinoline-6-carboxylic acid
CID 140625222
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 118407647
methyl 2-[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate
CID 130283494
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 140625189
ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate
CID 134532937
6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 130274177
4-[[8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155631363

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 130282675) is ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cn2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2n1.
What is the InChIKey of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is VLFDAXJHVUAMLU-HDYDNRTBSA-N. The full InChI is InChI=1S/C30H30F3N5O5/c1-2-40-29(39)23-15-37-25(34-23)11-12-26(35-37)38-18-9-10-19(38)14-20(13-18)41-16-22-27(36-43-28(22)17-7-8-17)21-5-3-4-6-24(21)42-30(31,32)33/h3-6,11-12,15,17-20H,2,7-10,13-14,16H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 130282675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).