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

C23H17F3N6O3 — CID 157033737

IUPAC5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4onc(C(F)(F)F)c4c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C23H17F3N6O3/c1-33-21-16(10-28-22(29-21)34-2)17-9-14(20-27-5-6-32(20)30-17)13-8-12(13)11-3-4-18-15(7-11)19(31-35-18)23(24,25)26/h3-7,9-10,12-13H,8H2,1-2H3/t12-,13+/m1/s1
InChIKeySOUFFZLOZKLLOY-OLZOCXBDSA-N
MW482.42 g/mol
LogP4.63
Rot. Bonds5

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

5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 157033737) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID157033737
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4onc(C(F)(F)F)c4c3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C23H17F3N6O3/c1-33-21-16(10-28-22(29-21)34-2)17-9-14(20-27-5-6-32(20)30-17)13-8-12(13)11-3-4-18-15(7-11)19(31-35-18)23(24,25)26/h3-7,9-10,12-13H,8H2,1-2H3/t12-,13+/m1/s1
InChIKeySOUFFZLOZKLLOY-OLZOCXBDSA-N
XLogP4.63
TPSA100.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole (CID 157033737) is 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc4onc(C(F)(F)F)c4c3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is SOUFFZLOZKLLOY-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-33-21-16(10-28-22(29-21)34-2)17-9-14(20-27-5-6-32(20)30-17)13-8-12(13)11-3-4-18-15(7-11)19(31-35-18)23(24,25)26/h3-7,9-10,12-13H,8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole?
5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 482.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-[6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 157033737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).