5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid

C35H39FN8O5 — CID 135204363

IUPAC5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCC(C)N(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C35H39FN8O5/c1-20-6-11-24(19-43(20)34(46)47)39-29-28-26(14-15-37-30(28)44(41-29)18-21-7-12-25(48-5)13-8-21)22-9-10-23(27(36)16-22)17-38-31(45)32-40-33(42-49-32)35(2,3)4/h7-10,12-16,20,24H,6,11,17-19H2,1-5H3,(H,38,45)(H,39,41)(H,46,47)
InChIKeyZBJYPSXPPSXONN-UHFFFAOYSA-N
MW670.75 g/mol
LogP5.85
Rot. Bonds9

About 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid

5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 135204363) has the molecular formula C35H39FN8O5 and a molecular weight of 670.75 g/mol. Its IUPAC name is 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID135204363
Molecular FormulaC35H39FN8O5
Molecular Weight670.75 g/mol
Exact Mass670.30
IUPAC Name5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCC(C)N(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C35H39FN8O5/c1-20-6-11-24(19-43(20)34(46)47)39-29-28-26(14-15-37-30(28)44(41-29)18-21-7-12-25(48-5)13-8-21)22-9-10-23(27(36)16-22)17-38-31(45)32-40-33(42-49-32)35(2,3)4/h7-10,12-16,20,24H,6,11,17-19H2,1-5H3,(H,38,45)(H,39,41)(H,46,47)
InChIKeyZBJYPSXPPSXONN-UHFFFAOYSA-N
XLogP5.85
TPSA160.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 135204363) is 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCC(C)N(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc32)cc1.
What is the InChIKey of 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is ZBJYPSXPPSXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O5/c1-20-6-11-24(19-43(20)34(46)47)39-29-28-26(14-15-37-30(28)44(41-29)18-21-7-12-25(48-5)13-8-21)22-9-10-23(27(36)16-22)17-38-31(45)32-40-33(42-49-32)35(2,3)4/h7-10,12-16,20,24H,6,11,17-19H2,1-5H3,(H,38,45)(H,39,41)(H,46,47).
What are the key properties of 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid?
5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 670.75 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135204363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).