7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline

C26H21F3N6O3 — CID 157034213

IUPAC7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ccc(OCC(F)(F)F)nc4c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C26H21F3N6O3/c1-36-24-19(12-31-25(33-24)37-2)21-11-18(23-30-7-8-35(23)34-21)17-10-16(17)15-4-3-14-5-6-22(32-20(14)9-15)38-13-26(27,28)29/h3-9,11-12,16-17H,10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCBFNDKKEBPAYEU-SJORKVTESA-N
MW522.49 g/mol
LogP4.96
Rot. Bonds7

About 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline

7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline (PubChem CID 157034213) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline.

Molecular Properties

Compound Name7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline
PubChem CID157034213
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Name7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ccc(OCC(F)(F)F)nc4c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C26H21F3N6O3/c1-36-24-19(12-31-25(33-24)37-2)21-11-18(23-30-7-8-35(23)34-21)17-10-16(17)15-4-3-14-5-6-22(32-20(14)9-15)38-13-26(27,28)29/h3-9,11-12,16-17H,10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCBFNDKKEBPAYEU-SJORKVTESA-N
XLogP4.96
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline with MolForge

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Related Compounds

6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-4-(2,2,2-trifluoroethoxy)quinoline
CID 157033656
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033180
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
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
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-5-(trifluoromethyl)quinoline
CID 157032197
8-[(1S,2S)-2-[4-(2,2-difluoroethoxy)phenyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033991
6'-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-1'-(2,2,2-trifluoroethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 157032285
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[1-(trifluoromethyl)pyrazol-4-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034073
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S)-2-(2-methoxyphenyl)cyclopropyl]imidazo[1,2-b]pyridazine
CID 166827416
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034385
8-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157034675
4-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]quinoline
CID 157032355

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline?
The IUPAC name of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline (CID 157034213) is 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline.
What is the SMILES notation for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline?
The canonical SMILES for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4ccc(OCC(F)(F)F)nc4c3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline?
The InChIKey is CBFNDKKEBPAYEU-SJORKVTESA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-36-24-19(12-31-25(33-24)37-2)21-11-18(23-30-7-8-35(23)34-21)17-10-16(17)15-4-3-14-5-6-22(32-20(14)9-15)38-13-26(27,28)29/h3-9,11-12,16-17H,10,13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline?
7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline has a molecular weight of 522.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-(2,2,2-trifluoroethoxy)quinoline is sourced from PubChem (CID 157034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).