tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C37H41F2N5O6 — CID 142504347

IUPACtert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C37H41F2N5O6/c1-35(2,3)50-34(47)44-29-14-15-31(41-28(29)21-40-44)42-32(45)30-20-27(49-23-24-8-6-5-7-9-24)22-43(30)33(46)36(16-18-37(38,39)19-17-36)25-10-12-26(48-4)13-11-25/h5-15,21,27,30H,16-20,22-23H2,1-4H3,(H,41,42,45)/t27-,30+/m0/s1
InChIKeyHDVUPCPQMXPIJC-BHBYDHKZSA-N
MW689.76 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504347) has the molecular formula C37H41F2N5O6 and a molecular weight of 689.76 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504347
Molecular FormulaC37H41F2N5O6
Molecular Weight689.76 g/mol
Exact Mass689.30
IUPAC Nametert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C37H41F2N5O6/c1-35(2,3)50-34(47)44-29-14-15-31(41-28(29)21-40-44)42-32(45)30-20-27(49-23-24-8-6-5-7-9-24)22-43(30)33(46)36(16-18-37(38,39)19-17-36)25-10-12-26(48-4)13-11-25/h5-15,21,27,30H,16-20,22-23H2,1-4H3,(H,41,42,45)/t27-,30+/m0/s1
InChIKeyHDVUPCPQMXPIJC-BHBYDHKZSA-N
XLogP6.50
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504097
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-hydroxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid;(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 158469541
tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 159550227
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504326
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl 5-[2-(methylamino)propanoylamino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 146570084
(2R,4R)-4-fluoro-1-[1-(2-methoxypyrimidin-5-yl)cyclopentanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 146500308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504347) is tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is HDVUPCPQMXPIJC-BHBYDHKZSA-N. The full InChI is InChI=1S/C37H41F2N5O6/c1-35(2,3)50-34(47)44-29-14-15-31(41-28(29)21-40-44)42-32(45)30-20-27(49-23-24-8-6-5-7-9-24)22-43(30)33(46)36(16-18-37(38,39)19-17-36)25-10-12-26(48-4)13-11-25/h5-15,21,27,30H,16-20,22-23H2,1-4H3,(H,41,42,45)/t27-,30+/m0/s1.
What are the key properties of tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 689.76 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).