(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol

C22H20F2N6O — CID 71007225

IUPAC(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C22H20F2N6O/c23-16-4-1-5-17(24)21(16)18-7-6-14-11-26-22(30(14)28-18)27-19-12-25-9-8-20(19)29-10-2-3-15(31)13-29/h1,4-9,11-12,15,31H,2-3,10,13H2,(H,26,27)/t15-/m0/s1
InChIKeyVCGNDPLDVLHZGK-HNNXBMFYSA-N
MW422.44 g/mol
LogP3.77
Rot. Bonds4

About (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol

(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol (PubChem CID 71007225) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
PubChem CID71007225
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C22H20F2N6O/c23-16-4-1-5-17(24)21(16)18-7-6-14-11-26-22(30(14)28-18)27-19-12-25-9-8-20(19)29-10-2-3-15(31)13-29/h1,4-9,11-12,15,31H,2-3,10,13H2,(H,26,27)/t15-/m0/s1
InChIKeyVCGNDPLDVLHZGK-HNNXBMFYSA-N
XLogP3.77
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol (CID 71007225) is (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol is O[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.
What is the InChIKey of (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol?
The InChIKey is VCGNDPLDVLHZGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-16-4-1-5-17(24)21(16)18-7-6-14-11-26-22(30(14)28-18)27-19-12-25-9-8-20(19)29-10-2-3-15(31)13-29/h1,4-9,11-12,15,31H,2-3,10,13H2,(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol has a molecular weight of 422.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 71007225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).