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

C31H27F6N5O2 — CID 137082708

IUPAC(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C31H27F6N5O2/c32-30(33,34)21-11-14-38-22(17-21)41-15-12-18(13-16-41)25-23-24(31(35,36)37)27(43)29(44)39-28(23)42(40-25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,17-18,24,26-27,43H,12-13,15-16H2,(H,39,44)/t24-,27-/m1/s1
InChIKeyWJVCYFRSMXZQMF-SHQCIBLASA-N
MW615.58 g/mol
LogP6.28
Rot. Bonds5

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

(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082708) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082708
Molecular FormulaC31H27F6N5O2
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C31H27F6N5O2/c32-30(33,34)21-11-14-38-22(17-21)41-15-12-18(13-16-41)25-23-24(31(35,36)37)27(43)29(44)39-28(23)42(40-25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,17-18,24,26-27,43H,12-13,15-16H2,(H,39,44)/t24-,27-/m1/s1
InChIKeyWJVCYFRSMXZQMF-SHQCIBLASA-N
XLogP6.28
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082708) is (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WJVCYFRSMXZQMF-SHQCIBLASA-N. The full InChI is InChI=1S/C31H27F6N5O2/c32-30(33,34)21-11-14-38-22(17-21)41-15-12-18(13-16-41)25-23-24(31(35,36)37)27(43)29(44)39-28(23)42(40-25)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,17-18,24,26-27,43H,12-13,15-16H2,(H,39,44)/t24-,27-/m1/s1.
What are the key properties of (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 615.58 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).