5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one

C21H15ClF4N4O — CID 175843040

IUPAC5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC(F)(F)F)c2ccc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)c(F)c2C12CC2
InChIInChI=1S/C21H15ClF4N4O/c22-15-8-13(18-27-5-6-30(18)28-15)12-7-11(12)10-1-2-14-16(17(10)23)20(3-4-20)19(31)29(14)9-21(24,25)26/h1-2,5-6,8,11-12H,3-4,7,9H2/t11-,12+/m1/s1
InChIKeyUDELTOKNYKHKDJ-NEPJUHHUSA-N
MW450.82 g/mol
LogP4.73
Rot. Bonds3

About 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one

5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 175843040) has the molecular formula C21H15ClF4N4O and a molecular weight of 450.82 g/mol. Its IUPAC name is 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID175843040
Molecular FormulaC21H15ClF4N4O
Molecular Weight450.82 g/mol
Exact Mass450.09
IUPAC Name5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC(F)(F)F)c2ccc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)c(F)c2C12CC2
InChIInChI=1S/C21H15ClF4N4O/c22-15-8-13(18-27-5-6-30(18)28-15)12-7-11(12)10-1-2-14-16(17(10)23)20(3-4-20)19(31)29(14)9-21(24,25)26/h1-2,5-6,8,11-12H,3-4,7,9H2/t11-,12+/m1/s1
InChIKeyUDELTOKNYKHKDJ-NEPJUHHUSA-N
XLogP4.73
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Related Compounds

6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 157034805
6-[2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-b]pyridin-2-one
CID 166826518
6-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)indazole-3-carbonitrile
CID 157033897
6-chloro-8-[(1R,2R)-2-[2-(trifluoromethyl)pyrimidin-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033953
6-chloro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034093
6-chloro-8-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157032271
6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 157034514
6-chloro-8-[(1S,2S)-2-(2,3,5-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazine
CID 157032424
6-chloro-8-[(1S,2S)-2-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157032619
6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 157032285
3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid
CID 167436342
6-chloro-8-[(1S,2S)-2-[4-(2,2-difluoroethoxy)phenyl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033292

Frequently Asked Questions

What is the IUPAC name of 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 175843040) is 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(CC(F)(F)F)c2ccc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)c(F)c2C12CC2.
What is the InChIKey of 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is UDELTOKNYKHKDJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H15ClF4N4O/c22-15-8-13(18-27-5-6-30(18)28-15)12-7-11(12)10-1-2-14-16(17(10)23)20(3-4-20)19(31)29(14)9-21(24,25)26/h1-2,5-6,8,11-12H,3-4,7,9H2/t11-,12+/m1/s1.
What are the key properties of 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one?
5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 450.82 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-4'-fluoro-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 175843040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).