(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid

C34H34FN7O5 — CID 135205026

IUPAC(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(/C=C3/CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)32-38-29(40-47-32)31(43)37-17-23-8-7-22(16-26(23)35)25-11-13-36-30-28(25)27(15-21-12-14-41(18-21)33(44)45)39-42(30)19-20-5-9-24(46-4)10-6-20/h5-11,13,15-16H,12,14,17-19H2,1-4H3,(H,37,43)(H,44,45)/b21-15-
InChIKeyIRJNOQSSABMQBB-QNGOZBTKSA-N
MW639.69 g/mol
LogP5.67
Rot. Bonds8

About (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid

(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid (PubChem CID 135205026) has the molecular formula C34H34FN7O5 and a molecular weight of 639.69 g/mol. Its IUPAC name is (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid
PubChem CID135205026
Molecular FormulaC34H34FN7O5
Molecular Weight639.69 g/mol
Exact Mass639.26
IUPAC Name(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(/C=C3/CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C34H34FN7O5/c1-34(2,3)32-38-29(40-47-32)31(43)37-17-23-8-7-22(16-26(23)35)25-11-13-36-30-28(25)27(15-21-12-14-41(18-21)33(44)45)39-42(30)19-20-5-9-24(46-4)10-6-20/h5-11,13,15-16H,12,14,17-19H2,1-4H3,(H,37,43)(H,44,45)/b21-15-
InChIKeyIRJNOQSSABMQBB-QNGOZBTKSA-N
XLogP5.67
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid (CID 135205026) is (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(/C=C3/CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc32)cc1.
What is the InChIKey of (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid?
The InChIKey is IRJNOQSSABMQBB-QNGOZBTKSA-N. The full InChI is InChI=1S/C34H34FN7O5/c1-34(2,3)32-38-29(40-47-32)31(43)37-17-23-8-7-22(16-26(23)35)25-11-13-36-30-28(25)27(15-21-12-14-41(18-21)33(44)45)39-42(30)19-20-5-9-24(46-4)10-6-20/h5-11,13,15-16H,12,14,17-19H2,1-4H3,(H,37,43)(H,44,45)/b21-15-.
What are the key properties of (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid?
(3Z)-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]methylidene]pyrrolidine-1-carboxylic acid has a molecular weight of 639.69 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-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]methylidene]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).