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

C16H15F6N5O2S — CID 137082724

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

(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082724) has the molecular formula C16H15F6N5O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 137082724
• Molecular Formula: C16H15F6N5O2S
• Molecular Weight: 455.38 g/mol
• Exact Mass: 455.09
• IUPAC Name: (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
• SMILES: O=C1Nc2n[nH]c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/C16H15F6N5O2S/c17-15(18,19)7-5-30-14(23-7)27-3-1-6(2-4-27)10-8-9(16(20,21)22)11(28)13(29)24-12(8)26-25-10/h5-6,9,11,28H,1-4H2,(H2,24,25,26,29)/t9-,11-/m1/s1
• InChIKey: YSJISGGYNZUHSM-MWLCHTKSSA-N
• XLogP: 3.23
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.38
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082724) is (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

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

The canonical SMILES for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O.

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

The InChIKey is YSJISGGYNZUHSM-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H15F6N5O2S/c17-15(18,19)7-5-30-14(23-7)27-3-1-6(2-4-27)10-8-9(16(20,21)22)11(28)13(29)24-12(8)26-25-10/h5-6,9,11,28H,1-4H2,(H2,24,25,26,29)/t9-,11-/m1/s1.

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

(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 455.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).