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

C31H28F5N5O3 — CID 137082596

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

(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082596) has the molecular formula C31H28F5N5O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 137082596
• Molecular Formula: C31H28F5N5O3
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.21
• IUPAC Name: (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1Nc2c(c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C31H28F5N5O3/c32-30(33)44-21-11-12-22(37-17-21)40-15-13-18(14-16-40)25-23-24(31(34,35)36)27(42)29(43)38-28(23)41(39-25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24,26-27,30,42H,13-16H2,(H,38,43)/t24-,27-/m0/s1
• InChIKey: KULHEWLSDCIPLJ-IGKIAQTJSA-N
• XLogP: 5.86
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082596) is (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O.

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

The InChIKey is KULHEWLSDCIPLJ-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H28F5N5O3/c32-30(33)44-21-11-12-22(37-17-21)40-15-13-18(14-16-40)25-23-24(31(34,35)36)27(42)29(43)38-28(23)41(39-25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24,26-27,30,42H,13-16H2,(H,38,43)/t24-,27-/m0/s1.

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

(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 613.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).