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

C28H34FN9O3 — CID 135204090

About 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

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 (PubChem CID 135204090) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135204090
• Molecular Formula: C28H34FN9O3
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.28
• IUPAC Name: 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
• SMILES: C[C@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)N(C)C)C4)c23)cc1F
• InChI: InChI=1S/C28H34FN9O3/c1-15(31-25(39)24-33-26(41-36-24)28(2,3)4)18-8-7-16(13-20(18)29)19-9-11-30-22-21(19)23(35-34-22)32-17-10-12-38(14-17)27(40)37(5)6/h7-9,11,13,15,17H,10,12,14H2,1-6H3,(H,31,39)(H2,30,32,34,35)/t15-,17+/m0/s1
• InChIKey: COHLIEMNLRWWTC-DOTOQJQBSA-N
• XLogP: 4.10
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)N(C)C)C4)c23)cc1F.

What is the InChIKey of 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?

The InChIKey is COHLIEMNLRWWTC-DOTOQJQBSA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-15(31-25(39)24-33-26(41-36-24)28(2,3)4)18-8-7-16(13-20(18)29)19-9-11-30-22-21(19)23(35-34-22)32-17-10-12-38(14-17)27(40)37(5)6/h7-9,11,13,15,17H,10,12,14H2,1-6H3,(H,31,39)(H2,30,32,34,35)/t15-,17+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 563.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135204090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).