8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

C25H21F5N8O3 — CID 157034367

IUPAC8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc(N3C[C@H](Oc4ccc5cnn(CC(F)(F)F)c5c4)C(F)(F)C3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C25H21F5N8O3/c1-39-22-16(10-32-23(34-22)40-2)17-8-19(21-31-5-6-37(21)35-17)36-11-20(24(26,27)12-36)41-15-4-3-14-9-33-38(18(14)7-15)13-25(28,29)30/h3-10,20H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyZTPYOAWMIBWGHJ-FQEVSTJZSA-N
MW576.49 g/mol
LogP4.02
Rot. Bonds7

About 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (PubChem CID 157034367) has the molecular formula C25H21F5N8O3 and a molecular weight of 576.49 g/mol. Its IUPAC name is 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
PubChem CID157034367
Molecular FormulaC25H21F5N8O3
Molecular Weight576.49 g/mol
Exact Mass576.17
IUPAC Name8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc(N3C[C@H](Oc4ccc5cnn(CC(F)(F)F)c5c4)C(F)(F)C3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C25H21F5N8O3/c1-39-22-16(10-32-23(34-22)40-2)17-8-19(21-31-5-6-37(21)35-17)36-11-20(24(26,27)12-36)41-15-4-3-14-9-33-38(18(14)7-15)13-25(28,29)30/h3-10,20H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyZTPYOAWMIBWGHJ-FQEVSTJZSA-N
XLogP4.02
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

6-chloro-8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 157034388
6-(2,4-dimethoxypyrimidin-5-yl)-8-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)imidazo[1,2-b]pyridazine
CID 157032817
6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine
CID 157033002
8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 167340310
8-(3-cyclopropylazetidin-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033726
6-(2,4-dimethoxypyrimidin-5-yl)-8-[3-(4-methoxyphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 157034854
8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033394
8-(3-cyclobutylazetidin-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033692
5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032647
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 157034538
8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine
CID 157034157
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1R,2R)-2-[3-fluoro-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034619

Frequently Asked Questions

What is the IUPAC name of 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (CID 157034367) is 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is COc1ncc(-c2cc(N3C[C@H](Oc4ccc5cnn(CC(F)(F)F)c5c4)C(F)(F)C3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The InChIKey is ZTPYOAWMIBWGHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F5N8O3/c1-39-22-16(10-32-23(34-22)40-2)17-8-19(21-31-5-6-37(21)35-17)36-11-20(24(26,27)12-36)41-15-4-3-14-9-33-38(18(14)7-15)13-25(28,29)30/h3-10,20H,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine has a molecular weight of 576.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157034367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).