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

C28H33FN8O3 — CID 135204208

IUPAC5-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
SMILESCN(C)C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c23)C1
InChIInChI=1S/C28H33FN8O3/c1-28(2,3)22-13-21(35-40-22)26(38)31-14-17-7-6-16(12-20(17)29)19-8-10-30-24-23(19)25(34-33-24)32-18-9-11-37(15-18)27(39)36(4)5/h6-8,10,12-13,18H,9,11,14-15H2,1-5H3,(H,31,38)(H2,30,32,33,34)/t18-/m1/s1
InChIKeyYNOLUNBKXMHGKV-GOSISDBHSA-N
MW548.62 g/mol
LogP4.15
Rot. Bonds6

About 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

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 (PubChem CID 135204208) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID135204208
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name5-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
SMILESCN(C)C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c23)C1
InChIInChI=1S/C28H33FN8O3/c1-28(2,3)22-13-21(35-40-22)26(38)31-14-17-7-6-16(12-20(17)29)19-8-10-30-24-23(19)25(34-33-24)32-18-9-11-37(15-18)27(39)36(4)5/h6-8,10,12-13,18H,9,11,14-15H2,1-5H3,(H,31,38)(H2,30,32,33,34)/t18-/m1/s1
InChIKeyYNOLUNBKXMHGKV-GOSISDBHSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C)on5)c(F)c4)c23)C1.
What is the InChIKey of 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?
The InChIKey is YNOLUNBKXMHGKV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-28(2,3)22-13-21(35-40-22)26(38)31-14-17-7-6-16(12-20(17)29)19-8-10-30-24-23(19)25(34-33-24)32-18-9-11-37(15-18)27(39)36(4)5/h6-8,10,12-13,18H,9,11,14-15H2,1-5H3,(H,31,38)(H2,30,32,33,34)/t18-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 135204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).