(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C34H36FN7O5 — CID 135204275

IUPAC(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H36FN7O5/c1-34(2,3)32-39-27(19-47-32)31(43)37-16-22-8-7-21(15-26(22)35)25-11-13-36-30-28(25)29(38-23-12-14-41(18-23)33(44)45)40-42(30)17-20-5-9-24(46-4)10-6-20/h5-11,13,15,19,23H,12,14,16-18H2,1-4H3,(H,37,43)(H,38,40)(H,44,45)/t23-/m1/s1
InChIKeyOEBWUMVLIBJLLX-HSZRJFAPSA-N
MW641.70 g/mol
LogP5.67
Rot. Bonds9

About (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135204275) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID135204275
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Name(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H36FN7O5/c1-34(2,3)32-39-27(19-47-32)31(43)37-16-22-8-7-21(15-26(22)35)25-11-13-36-30-28(25)29(38-23-12-14-41(18-23)33(44)45)40-42(30)17-20-5-9-24(46-4)10-6-20/h5-11,13,15,19,23H,12,14,16-18H2,1-4H3,(H,37,43)(H,38,40)(H,44,45)/t23-/m1/s1
InChIKeyOEBWUMVLIBJLLX-HSZRJFAPSA-N
XLogP5.67
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135204275) is (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is OEBWUMVLIBJLLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-34(2,3)32-39-27(19-47-32)31(43)37-16-22-8-7-21(15-26(22)35)25-11-13-36-30-28(25)29(38-23-12-14-41(18-23)33(44)45)40-42(30)17-20-5-9-24(46-4)10-6-20/h5-11,13,15,19,23H,12,14,16-18H2,1-4H3,(H,37,43)(H,38,40)(H,44,45)/t23-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 641.70 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-[[(2-tert-butyl-1,3-oxazole-4-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135204275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).