benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C45H47F6N5O4Si — CID 140759996

IUPACbenzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)Nc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C45H47F6N5O4Si/c1-43(2,3)61(4,5)60-39-36(45(49,50)51)35-37(54-56(40(35)53-41(39)57)38(30-17-11-7-12-18-30)31-19-13-8-14-20-31)29-21-23-55(24-22-29)34-25-32(33(26-52-34)44(46,47)48)42(58)59-27-28-15-9-6-10-16-28/h6-20,25-26,29,36,38-39H,21-24,27H2,1-5H3,(H,53,57)/t36-,39-/m1/s1
InChIKeyZVJHWGZZYVTBRC-AEGYFVCZSA-N
MW863.98 g/mol
LogP10.66
Rot. Bonds10

About benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-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 140759996) has the molecular formula C45H47F6N5O4Si and a molecular weight of 863.98 g/mol. Its IUPAC name is benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID140759996
Molecular FormulaC45H47F6N5O4Si
Molecular Weight863.98 g/mol
Exact Mass863.33
IUPAC Namebenzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)Nc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C45H47F6N5O4Si/c1-43(2,3)61(4,5)60-39-36(45(49,50)51)35-37(54-56(40(35)53-41(39)57)38(30-17-11-7-12-18-30)31-19-13-8-14-20-31)29-21-23-55(24-22-29)34-25-32(33(26-52-34)44(46,47)48)42(58)59-27-28-15-9-6-10-16-28/h6-20,25-26,29,36,38-39H,21-24,27H2,1-5H3,(H,53,57)/t36-,39-/m1/s1
InChIKeyZVJHWGZZYVTBRC-AEGYFVCZSA-N
XLogP10.66
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.98
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 140759996) is benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)Nc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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 ZVJHWGZZYVTBRC-AEGYFVCZSA-N. The full InChI is InChI=1S/C45H47F6N5O4Si/c1-43(2,3)61(4,5)60-39-36(45(49,50)51)35-37(54-56(40(35)53-41(39)57)38(30-17-11-7-12-18-30)31-19-13-8-14-20-31)29-21-23-55(24-22-29)34-25-32(33(26-52-34)44(46,47)48)42(58)59-27-28-15-9-6-10-16-28/h6-20,25-26,29,36,38-39H,21-24,27H2,1-5H3,(H,53,57)/t36-,39-/m1/s1.
What are the key properties of benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-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 863.98 g/mol, XLogP of 10.66, 10 rotatable bonds, 1 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-[tert-butyl(dimethyl)silyl]oxy-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 140759996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).