2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

C42H50F2N12O5 — CID 165011648

About 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (PubChem CID 165011648) has the molecular formula C42H50F2N12O5 and a molecular weight of 840.94 g/mol. Its IUPAC name is 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.

Molecular Properties

• Compound Name: 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
• PubChem CID: 165011648
• Molecular Formula: C42H50F2N12O5
• Molecular Weight: 840.94 g/mol
• Exact Mass: 840.40
• IUPAC Name: 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
• SMILES: CC1(C)C[C@H](Oc2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)[C@H](F)C(C)(C)N1.CC1(C)C[C@H](Oc2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)[C@H](F)C(C)(C)N1O
• InChI: InChI=1S/C21H25FN6O3.C21H25FN6O2/c1-20(2)8-16(19(22)21(3,4)28(20)30)31-17-6-5-14(26-27-17)18-15(29)7-12(9-23-18)13-10-24-25-11-13;1-20(2)8-16(19(22)21(3,4)28-20)30-17-6-5-14(26-27-17)18-15(29)7-12(9-23-18)13-10-24-25-11-13/h5-7,9-11,16,19,29-30H,8H2,1-4H3,(H,24,25);5-7,9-11,16,19,28-29H,8H2,1-4H3,(H,24,25)/t2*16-,19-/m00/s1
• InChIKey: UFMFZELUMZFCDW-YYMRLZNMSA-N
• XLogP: 6.64
• TPSA: 229.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.94
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The IUPAC name of 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (CID 165011648) is 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.

What is the SMILES notation for 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The canonical SMILES for 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is CC1(C)C[C@H](Oc2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)[C@H](F)C(C)(C)N1.CC1(C)C[C@H](Oc2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)[C@H](F)C(C)(C)N1O.

What is the InChIKey of 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The InChIKey is UFMFZELUMZFCDW-YYMRLZNMSA-N. The full InChI is InChI=1S/C21H25FN6O3.C21H25FN6O2/c1-20(2)8-16(19(22)21(3,4)28(20)30)31-17-6-5-14(26-27-17)18-15(29)7-12(9-23-18)13-10-24-25-11-13;1-20(2)8-16(19(22)21(3,4)28-20)30-17-6-5-14(26-27-17)18-15(29)7-12(9-23-18)13-10-24-25-11-13/h5-7,9-11,16,19,29-30H,8H2,1-4H3,(H,24,25);5-7,9-11,16,19,28-29H,8H2,1-4H3,(H,24,25)/t2*16-,19-/m00/s1.

What are the key properties of 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol has a molecular weight of 840.94 g/mol, XLogP of 6.64, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3R,4S)-3-fluoro-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is sourced from PubChem (CID 165011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).