tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate

C38H41FN8O5 — CID 140885853

IUPACtert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(Cn2nc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C38H41FN8O5/c1-37(2,3)51-36(49)43-26-14-16-46(21-26)34-32-28(13-15-41-33(32)47(44-34)20-23-7-11-27(50-6)12-8-23)24-9-10-25(29(39)17-24)19-42-35(48)30-18-31(52-45-30)38(4,5)22-40/h7-13,15,17-18,26H,14,16,19-21H2,1-6H3,(H,42,48)(H,43,49)/t26-/m1/s1
InChIKeyPYVABYVVDSHLJZ-AREMUKBSSA-N
MW708.80 g/mol
LogP6.12
Rot. Bonds10

About tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate (PubChem CID 140885853) has the molecular formula C38H41FN8O5 and a molecular weight of 708.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate
PubChem CID140885853
Molecular FormulaC38H41FN8O5
Molecular Weight708.80 g/mol
Exact Mass708.32
IUPAC Nametert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(Cn2nc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C38H41FN8O5/c1-37(2,3)51-36(49)43-26-14-16-46(21-26)34-32-28(13-15-41-33(32)47(44-34)20-23-7-11-27(50-6)12-8-23)24-9-10-25(29(39)17-24)19-42-35(48)30-18-31(52-45-30)38(4,5)22-40/h7-13,15,17-18,26H,14,16,19-21H2,1-6H3,(H,42,48)(H,43,49)/t26-/m1/s1
InChIKeyPYVABYVVDSHLJZ-AREMUKBSSA-N
XLogP6.12
TPSA160.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.80
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

Tert-butyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-[2-oxo-2-[[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrazolo[3,4-b]pyridin-3-yl]oxypiperidine-1-carboxylate
CID 117927249
Tert-butyl 3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 121471915
tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 121471916
N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
CID 135204191
N-[[4-[3-[(3R)-3-aminopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
CID 135204202
N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
CID 135204204
5-tert-butyl-N-[[4-[3-[[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135204208
Tert-butyl 3-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 135204277
5-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204332
[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 135204377
[1-[4-[4-[[[5-(2-Cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 135204386
(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
CID 135204457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate (CID 140885853) is tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate is COc1ccc(Cn2nc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)ccnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PYVABYVVDSHLJZ-AREMUKBSSA-N. The full InChI is InChI=1S/C38H41FN8O5/c1-37(2,3)51-36(49)43-26-14-16-46(21-26)34-32-28(13-15-41-33(32)47(44-34)20-23-7-11-27(50-6)12-8-23)24-9-10-25(29(39)17-24)19-42-35(48)30-18-31(52-45-30)38(4,5)22-40/h7-13,15,17-18,26H,14,16,19-21H2,1-6H3,(H,42,48)(H,43,49)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 708.80 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[4-[[[5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140885853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).