6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline

C25H18F4N6O2 — CID 157032905

IUPAC6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3cc(C(F)(F)F)c4ncccc4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C25H18F4N6O2/c1-36-23-17(10-32-24(33-23)37-2)19-9-16(22-31-11-20(26)35(22)34-19)15-8-14(15)13-6-12-4-3-5-30-21(12)18(7-13)25(27,28)29/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyUIENEMROEKFXSL-CABCVRRESA-N
MW510.45 g/mol
LogP5.18
Rot. Bonds5

About 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline

6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline (PubChem CID 157032905) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline
PubChem CID157032905
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3cc(C(F)(F)F)c4ncccc4c3)c3ncc(F)n3n2)c(OC)n1
InChIInChI=1S/C25H18F4N6O2/c1-36-23-17(10-32-24(33-23)37-2)19-9-16(22-31-11-20(26)35(22)34-19)15-8-14(15)13-6-12-4-3-5-30-21(12)18(7-13)25(27,28)29/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyUIENEMROEKFXSL-CABCVRRESA-N
XLogP5.18
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline (CID 157032905) is 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline is COc1ncc(-c2cc([C@H]3C[C@@H]3c3cc(C(F)(F)F)c4ncccc4c3)c3ncc(F)n3n2)c(OC)n1.
What is the InChIKey of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline?
The InChIKey is UIENEMROEKFXSL-CABCVRRESA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-36-23-17(10-32-24(33-23)37-2)19-9-16(22-31-11-20(26)35(22)34-19)15-8-14(15)13-6-12-4-3-5-30-21(12)18(7-13)25(27,28)29/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline?
6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline has a molecular weight of 510.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 157032905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).