6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one

C28H24F4N6O3 — CID 157033601

IUPAC6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C28H24F4N6O3/c1-40-24-18(11-34-26(35-24)41-2)20-10-17(23-33-12-22(29)38(23)36-20)16-9-15(16)14-4-5-19-21(8-14)37(13-28(30,31)32)25(39)27(19)6-3-7-27/h4-5,8,10-12,15-16H,3,6-7,9,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPBQQVBXQXXJBNQ-CVEARBPZSA-N
MW568.53 g/mol
LogP4.94
Rot. Bonds6

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

6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 157033601) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID157033601
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C28H24F4N6O3/c1-40-24-18(11-34-26(35-24)41-2)20-10-17(23-33-12-22(29)38(23)36-20)16-9-15(16)14-4-5-19-21(8-14)37(13-28(30,31)32)25(39)27(19)6-3-7-27/h4-5,8,10-12,15-16H,3,6-7,9,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPBQQVBXQXXJBNQ-CVEARBPZSA-N
XLogP4.94
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one (CID 157033601) is 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4c(c3)N(CC(F)(F)F)C(=O)C43CCC3)c3ncc(F)n3n2)c(OC)n1.
What is the InChIKey of 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is PBQQVBXQXXJBNQ-CVEARBPZSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-40-24-18(11-34-26(35-24)41-2)20-10-17(23-33-12-22(29)38(23)36-20)16-9-15(16)14-4-5-19-21(8-14)37(13-28(30,31)32)25(39)27(19)6-3-7-27/h4-5,8,10-12,15-16H,3,6-7,9,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one?
6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 568.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 157033601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).