(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C17H16F6N6O2 — CID 137082623

About (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082623) has the molecular formula C17H16F6N6O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 137082623
• Molecular Formula: C17H16F6N6O2
• Molecular Weight: 450.34 g/mol
• Exact Mass: 450.12
• IUPAC Name: (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
• SMILES: O=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C17H16F6N6O2/c18-16(19,20)8-1-2-9(26-25-8)29-5-3-7(4-6-29)12-10-11(17(21,22)23)13(30)15(31)24-14(10)28-27-12/h1-2,7,11,13,30H,3-6H2,(H2,24,27,28,31)/t11-,13-/m0/s1
• InChIKey: DECRXYBULUMCHO-AAEUAGOBSA-N
• XLogP: 2.56
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.34
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?

The IUPAC name of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082623) is (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

What is the SMILES notation for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?

The canonical SMILES for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O.

What is the InChIKey of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?

The InChIKey is DECRXYBULUMCHO-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H16F6N6O2/c18-16(19,20)8-1-2-9(26-25-8)29-5-3-7(4-6-29)12-10-11(17(21,22)23)13(30)15(31)24-14(10)28-27-12/h1-2,7,11,13,30H,3-6H2,(H2,24,27,28,31)/t11-,13-/m0/s1.

What are the key properties of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?

(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 450.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).