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

C16H18F3N5O2S — CID 137249415

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

(4S,5S)-5-hydroxy-4-methyl-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 137249415) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-4-methyl-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: (4S,5S)-5-hydroxy-4-methyl-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: 137249415
• Molecular Formula: C16H18F3N5O2S
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.11
• IUPAC Name: (4S,5S)-5-hydroxy-4-methyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
• SMILES: C[C@H]1c2c(n[nH]c2C2CCN(c3nc(C(F)(F)F)cs3)CC2)NC(=O)[C@H]1O
• InChI: InChI=1S/C16H18F3N5O2S/c1-7-10-11(22-23-13(10)21-14(26)12(7)25)8-2-4-24(5-3-8)15-20-9(6-27-15)16(17,18)19/h6-8,12,25H,2-5H2,1H3,(H2,21,22,23,26)/t7-,12-/m0/s1
• InChIKey: KGHRJFFVAHITSV-MADCSZMMSA-N
• XLogP: 2.69
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-4-methyl-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 (4S,5S)-5-hydroxy-4-methyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137249415) is (4S,5S)-5-hydroxy-4-methyl-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 (4S,5S)-5-hydroxy-4-methyl-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 (4S,5S)-5-hydroxy-4-methyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is C[C@H]1c2c(n[nH]c2C2CCN(c3nc(C(F)(F)F)cs3)CC2)NC(=O)[C@H]1O.

What is the InChIKey of (4S,5S)-5-hydroxy-4-methyl-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 KGHRJFFVAHITSV-MADCSZMMSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-7-10-11(22-23-13(10)21-14(26)12(7)25)8-2-4-24(5-3-8)15-20-9(6-27-15)16(17,18)19/h6-8,12,25H,2-5H2,1H3,(H2,21,22,23,26)/t7-,12-/m0/s1.

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

(4S,5S)-5-hydroxy-4-methyl-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 401.41 g/mol, XLogP of 2.69, 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-methyl-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 137249415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).