2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide

C28H33FN8O3 — CID 135204626

IUPAC2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)C(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)c23)C1
InChIInChI=1S/C28H33FN8O3/c1-28(2,3)26-33-21(15-40-26)25(38)31-13-17-7-6-16(12-20(17)29)19-8-10-30-23-22(19)24(35-34-23)32-18-9-11-37(14-18)27(39)36(4)5/h6-8,10,12,15,18H,9,11,13-14H2,1-5H3,(H,31,38)(H2,30,32,34,35)
InChIKeyILKHCMWAZVJGRN-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.15
Rot. Bonds6

About 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide

2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 135204626) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID135204626
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)C(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)c23)C1
InChIInChI=1S/C28H33FN8O3/c1-28(2,3)26-33-21(15-40-26)25(38)31-13-17-7-6-16(12-20(17)29)19-8-10-30-23-22(19)24(35-34-23)32-18-9-11-37(14-18)27(39)36(4)5/h6-8,10,12,15,18H,9,11,13-14H2,1-5H3,(H,31,38)(H2,30,32,34,35)
InChIKeyILKHCMWAZVJGRN-UHFFFAOYSA-N
XLogP4.15
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-[(1S)-1-[4-[3-[[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204090
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204882
5-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135205283
N-[[4-[3-[[(2R,3R)-1-(dimethylcarbamoyl)-2-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 135204476
N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 135204639
4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135205456
N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 135204183
N-[[4-[3-[[(1S,2S)-2-aminocyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
CID 135204339
N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 135205138
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204817
N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204311
5-ethyl-N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 135205555

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide (CID 135204626) is 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide is CN(C)C(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5coc(C(C)(C)C)n5)c(F)c4)c23)C1.
What is the InChIKey of 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ILKHCMWAZVJGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-28(2,3)26-33-21(15-40-26)25(38)31-13-17-7-6-16(12-20(17)29)19-8-10-30-23-22(19)24(35-34-23)32-18-9-11-37(14-18)27(39)36(4)5/h6-8,10,12,15,18H,9,11,13-14H2,1-5H3,(H,31,38)(H2,30,32,34,35).
What are the key properties of 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide?
2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135204626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).