1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one

C31H27F6N5O3 — CID 136953083

About 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one

1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 136953083) has the molecular formula C31H27F6N5O3 and a molecular weight of 631.58 g/mol. Its IUPAC name is 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136953083
• Molecular Formula: C31H27F6N5O3
• Molecular Weight: 631.58 g/mol
• Exact Mass: 631.20
• IUPAC Name: 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1Nc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(O)(C(F)(F)F)C1O
• InChI: InChI=1S/C31H27F6N5O3/c32-30(33,34)21-11-12-22(38-17-21)41-15-13-18(14-16-41)24-23-27(39-28(44)26(43)29(23,45)31(35,36)37)42(40-24)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25-26,43,45H,13-16H2,(H,39,44)
• InChIKey: PVWIHUDRUFVCGS-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 103.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one (CID 136953083) is 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(O)(C(F)(F)F)C1O.

What is the InChIKey of 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one?

The InChIKey is PVWIHUDRUFVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N5O3/c32-30(33,34)21-11-12-22(38-17-21)41-15-13-18(14-16-41)24-23-27(39-28(44)26(43)29(23,45)31(35,36)37)42(40-24)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25-26,43,45H,13-16H2,(H,39,44).

What are the key properties of 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one?

1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 631.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).