8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

C22H20F2N6O3 — CID 157032453

IUPAC8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)F)cn3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C22H20F2N6O3/c1-31-21-16(10-27-22(28-21)32-2)18-8-15(20-25-5-6-30(20)29-18)13-7-14(13)17-4-3-12(9-26-17)33-11-19(23)24/h3-6,8-10,13-14,19H,7,11H2,1-2H3/t13-,14-/m0/s1
InChIKeyVASMNQRATBQMEI-KBPBESRZSA-N
MW454.44 g/mol
LogP3.51
Rot. Bonds8

About 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (PubChem CID 157032453) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
PubChem CID157032453
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)F)cn3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C22H20F2N6O3/c1-31-21-16(10-27-22(28-21)32-2)18-8-15(20-25-5-6-30(20)29-18)13-7-14(13)17-4-3-12(9-26-17)33-11-19(23)24/h3-6,8-10,13-14,19H,7,11H2,1-2H3/t13-,14-/m0/s1
InChIKeyVASMNQRATBQMEI-KBPBESRZSA-N
XLogP3.51
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (CID 157032453) is 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is COc1ncc(-c2cc([C@H]3C[C@@H]3c3ccc(OCC(F)F)cn3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The InChIKey is VASMNQRATBQMEI-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-31-21-16(10-27-22(28-21)32-2)18-8-15(20-25-5-6-30(20)29-18)13-7-14(13)17-4-3-12(9-26-17)33-11-19(23)24/h3-6,8-10,13-14,19H,7,11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine has a molecular weight of 454.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-[5-(2,2-difluoroethoxy)-2-pyridinyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).