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

C30H26F3N7O2 — CID 137082621

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

5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 137082621) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
• PubChem CID: 137082621
• Molecular Formula: C30H26F3N7O2
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.21
• IUPAC Name: 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
• SMILES: N#Cc1cnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)cn1
• InChI: InChI=1S/C30H26F3N7O2/c31-30(32,33)24-23-25(18-11-13-39(14-12-18)22-17-35-21(15-34)16-36-22)38-40(28(23)37-29(42)27(24)41)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,16-18,24,26-27,41H,11-14H2,(H,37,42)/t24-,27-/m0/s1
• InChIKey: JUKXWQQERFCWLK-IGKIAQTJSA-N
• XLogP: 4.53
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile (CID 137082621) is 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile.

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

The canonical SMILES for 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)cn1.

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

The InChIKey is JUKXWQQERFCWLK-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c31-30(32,33)24-23-25(18-11-13-39(14-12-18)22-17-35-21(15-34)16-36-22)38-40(28(23)37-29(42)27(24)41)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,16-18,24,26-27,41H,11-14H2,(H,37,42)/t24-,27-/m0/s1.

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

5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 573.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 137082621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).