6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine

C25H18F7N7O2 — CID 170687633

IUPAC6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4nc(C(F)(F)F)n(CC(F)(F)F)c4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C25H18F7N7O2/c1-40-21-15(8-34-23(36-21)41-2)17-7-14(20-33-9-19(26)39(20)37-17)13-6-12(13)11-3-4-16-18(5-11)38(10-24(27,28)29)22(35-16)25(30,31)32/h3-5,7-9,12-13H,6,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyUESIFRWCLPPEIX-OLZOCXBDSA-N
MW581.45 g/mol
LogP5.54
Rot. Bonds6

About 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine

6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine (PubChem CID 170687633) has the molecular formula C25H18F7N7O2 and a molecular weight of 581.45 g/mol. Its IUPAC name is 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
PubChem CID170687633
Molecular FormulaC25H18F7N7O2
Molecular Weight581.45 g/mol
Exact Mass581.14
IUPAC Name6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4nc(C(F)(F)F)n(CC(F)(F)F)c4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C25H18F7N7O2/c1-40-21-15(8-34-23(36-21)41-2)17-7-14(20-33-9-19(26)39(20)37-17)13-6-12(13)11-3-4-16-18(5-11)38(10-24(27,28)29)22(35-16)25(30,31)32/h3-5,7-9,12-13H,6,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyUESIFRWCLPPEIX-OLZOCXBDSA-N
XLogP5.54
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine (CID 170687633) is 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4nc(C(F)(F)F)n(CC(F)(F)F)c4c3)c3ncc(F)n3n2)c(OC)n1.
What is the InChIKey of 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine?
The InChIKey is UESIFRWCLPPEIX-OLZOCXBDSA-N. The full InChI is InChI=1S/C25H18F7N7O2/c1-40-21-15(8-34-23(36-21)41-2)17-7-14(20-33-9-19(26)39(20)37-17)13-6-12(13)11-3-4-16-18(5-11)38(10-24(27,28)29)22(35-16)25(30,31)32/h3-5,7-9,12-13H,6,10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine?
6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine has a molecular weight of 581.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 170687633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).