5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile

C32H29F3N6O2 — CID 136962951

About 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile

5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 136962951) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 136962951
• Molecular Formula: C32H29F3N6O2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.23
• IUPAC Name: 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cnc1C#N
• InChI: InChI=1S/C32H29F3N6O2/c1-19-16-23(18-37-24(19)17-36)40-14-12-20(13-15-40)27-25-26(32(33,34)35)29(42)31(43)38-30(25)41(39-27)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16,18,20,26,28-29,42H,12-15H2,1H3,(H,38,43)/t26-,29-/m1/s1
• InChIKey: POMVCQNKIDJFJR-GGXMVOPNSA-N
• XLogP: 5.44
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 136962951) is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile.

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

The canonical SMILES for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cnc1C#N.

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

The InChIKey is POMVCQNKIDJFJR-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-19-16-23(18-37-24(19)17-36)40-14-12-20(13-15-40)27-25-26(32(33,34)35)29(42)31(43)38-30(25)41(39-27)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16,18,20,26,28-29,42H,12-15H2,1H3,(H,38,43)/t26-,29-/m1/s1.

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

5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 586.62 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 136962951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).