4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile

C23H17F3N6O3 — CID 157033339

IUPAC4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)c(OC(F)(F)F)c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C23H17F3N6O3/c1-33-21-17(11-29-22(30-21)34-2)18-9-16(20-28-5-6-32(20)31-18)15-8-14(15)12-3-4-13(10-27)19(7-12)35-23(24,25)26/h3-7,9,11,14-15H,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyOUPPVLCSAGYGBK-CABCVRRESA-N
MW482.42 g/mol
LogP4.24
Rot. Bonds6

About 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile

4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 157033339) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile
PubChem CID157033339
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)c(OC(F)(F)F)c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C23H17F3N6O3/c1-33-21-17(11-29-22(30-21)34-2)18-9-16(20-28-5-6-32(20)31-18)15-8-14(15)12-3-4-13(10-27)19(7-12)35-23(24,25)26/h3-7,9,11,14-15H,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyOUPPVLCSAGYGBK-CABCVRRESA-N
XLogP4.24
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile (CID 157033339) is 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(C#N)c(OC(F)(F)F)c3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is OUPPVLCSAGYGBK-CABCVRRESA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-33-21-17(11-29-22(30-21)34-2)18-9-16(20-28-5-6-32(20)31-18)15-8-14(15)12-3-4-13(10-27)19(7-12)35-23(24,25)26/h3-7,9,11,14-15H,8H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile?
4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 482.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 157033339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).