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

C30H26F6N6O2 — CID 137082587

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082587) has the molecular formula C30H26F6N6O2 and a molecular weight of 616.57 g/mol. Its IUPAC name is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 137082587
• Molecular Formula: C30H26F6N6O2
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.20
• IUPAC Name: (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1Nc2c(c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/C30H26F6N6O2/c31-29(32,33)20-15-38-21(16-37-20)41-13-11-17(12-14-41)24-22-23(30(34,35)36)26(43)28(44)39-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23,25-26,43H,11-14H2,(H,39,44)/t23-,26+/m0/s1
• InChIKey: CFOOIQSORGMGGD-JYFHCDHNSA-N
• XLogP: 5.67
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082587) is (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@H]1O.

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

The InChIKey is CFOOIQSORGMGGD-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H26F6N6O2/c31-29(32,33)20-15-38-21(16-37-20)41-13-11-17(12-14-41)24-22-23(30(34,35)36)26(43)28(44)39-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23,25-26,43H,11-14H2,(H,39,44)/t23-,26+/m0/s1.

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 616.57 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).