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

C19H16F6N6O2 — CID 136962928

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

6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 136962928) has the molecular formula C19H16F6N6O2 and a molecular weight of 474.37 g/mol. Its IUPAC name is 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 136962928
• Molecular Formula: C19H16F6N6O2
• Molecular Weight: 474.37 g/mol
• Exact Mass: 474.12
• IUPAC Name: 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C19H16F6N6O2/c20-18(21,22)10-5-11(27-7-9(10)6-26)31-3-1-8(2-4-31)14-12-13(19(23,24)25)15(32)17(33)28-16(12)30-29-14/h5,7-8,13,15,32H,1-4H2,(H2,28,29,30,33)/t13-,15-/m1/s1
• InChIKey: DPTFXICMQHYXLC-UKRRQHHQSA-N
• XLogP: 3.04
• TPSA: 117.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 136962928) is 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1C(F)(F)F.

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

The InChIKey is DPTFXICMQHYXLC-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H16F6N6O2/c20-18(21,22)10-5-11(27-7-9(10)6-26)31-3-1-8(2-4-31)14-12-13(19(23,24)25)15(32)17(33)28-16(12)30-29-14/h5,7-8,13,15,32H,1-4H2,(H2,28,29,30,33)/t13-,15-/m1/s1.

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

6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 474.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 136962928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).