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

C31H27F3N6O2 — CID 137082736

IUPAC5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)25-24-26(20-11-13-39(14-12-20)23-15-19(16-35)17-36-18-23)38-40(29(24)37-30(42)28(25)41)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,15,17-18,20,25,27-28,41H,11-14H2,(H,37,42)/t25-,28-/m1/s1
InChIKeyQEAFENYFUAFYCV-LEAFIULHSA-N
MW572.59 g/mol
LogP5.13
Rot. Bonds5

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

5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 137082736) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID137082736
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)25-24-26(20-11-13-39(14-12-20)23-15-19(16-35)17-36-18-23)38-40(29(24)37-30(42)28(25)41)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,15,17-18,20,25,27-28,41H,11-14H2,(H,37,42)/t25-,28-/m1/s1
InChIKeyQEAFENYFUAFYCV-LEAFIULHSA-N
XLogP5.13
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082594
(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
tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 137082626
benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 137082658
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-[hydroxy(phenylmethoxy)methyl]-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 163608330
(4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 159288872
(4S,5S)-1-benzhydryl-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 160586195
methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 136962945
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115
1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal
CID 144892561
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
CID 66757338
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 137082736) is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1.
What is the InChIKey of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QEAFENYFUAFYCV-LEAFIULHSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-31(33,34)25-24-26(20-11-13-39(14-12-20)23-15-19(16-35)17-36-18-23)38-40(29(24)37-30(42)28(25)41)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,15,17-18,20,25,27-28,41H,11-14H2,(H,37,42)/t25-,28-/m1/s1.
What are the key properties of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile?
5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 572.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137082736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).