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

C39H33F6N5O4 — CID 137082658

IUPACbenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C39H33F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,51H,16-19,22H2,(H,47,52)/t31-,34-/m1/s1
InChIKeyDMCAITFPKANKFH-QIKUIUABSA-N
MW749.71 g/mol
LogP7.63
Rot. Bonds8

About 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

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 (PubChem CID 137082658) has the molecular formula C39H33F6N5O4 and a molecular weight of 749.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID137082658
Molecular FormulaC39H33F6N5O4
Molecular Weight749.71 g/mol
Exact Mass749.24
IUPAC Namebenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C39H33F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,51H,16-19,22H2,(H,47,52)/t31-,34-/m1/s1
InChIKeyDMCAITFPKANKFH-QIKUIUABSA-N
XLogP7.63
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
2-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 137082683
(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
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
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
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
(4S,5S)-5-hydroxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082609
benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 118030495
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)c1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DMCAITFPKANKFH-QIKUIUABSA-N. The full InChI is InChI=1S/C39H33F6N5O4/c40-38(41,42)28-21-46-29(20-27(28)37(53)54-22-23-10-4-1-5-11-23)49-18-16-24(17-19-49)32-30-31(39(43,44)45)34(51)36(52)47-35(30)50(48-32)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,20-21,24,31,33-34,51H,16-19,22H2,(H,47,52)/t31-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 749.71 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137082658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).