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

C24H19F4N7O2 — CID 157032941

IUPAC6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ncn(CC(F)(F)F)c4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C24H19F4N7O2/c1-36-22-16(8-30-23(32-22)37-2)18-7-15(21-29-9-20(25)35(21)33-18)14-6-13(14)12-3-4-17-19(5-12)34(11-31-17)10-24(26,27)28/h3-5,7-9,11,13-14H,6,10H2,1-2H3/t13-,14+/m1/s1
InChIKeyJWESRMPYKKMSCM-KGLIPLIRSA-N
MW513.46 g/mol
LogP4.53
Rot. Bonds6

About 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine (PubChem CID 157032941) has the molecular formula C24H19F4N7O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
PubChem CID157032941
Molecular FormulaC24H19F4N7O2
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC Name6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ncn(CC(F)(F)F)c4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C24H19F4N7O2/c1-36-22-16(8-30-23(32-22)37-2)18-7-15(21-29-9-20(25)35(21)33-18)14-6-13(14)12-3-4-17-19(5-12)34(11-31-17)10-24(26,27)28/h3-5,7-9,11,13-14H,6,10H2,1-2H3/t13-,14+/m1/s1
InChIKeyJWESRMPYKKMSCM-KGLIPLIRSA-N
XLogP4.53
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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)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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine (CID 157032941) is 6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[(1S,2S)-2-[3-(2,2,2-trifluoroethyl)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)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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ncn(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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine?
The InChIKey is JWESRMPYKKMSCM-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H19F4N7O2/c1-36-22-16(8-30-23(32-22)37-2)18-7-15(21-29-9-20(25)35(21)33-18)14-6-13(14)12-3-4-17-19(5-12)34(11-31-17)10-24(26,27)28/h3-5,7-9,11,13-14H,6,10H2,1-2H3/t13-,14+/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)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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine has a molecular weight of 513.46 g/mol, XLogP of 4.53, 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)benzimidazol-5-yl]cyclopropyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157032941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).