N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide

C25H25FN8O2 — CID 135204204

About N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide

N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 135204204) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 135204204
• Molecular Formula: C25H25FN8O2
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.21
• IUPAC Name: N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
• SMILES: CC(C)(C#N)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N5CCC(N)C5)c34)cc2F)no1
• InChI: InChI=1S/C25H25FN8O2/c1-25(2,13-27)20-10-19(33-36-20)24(35)30-11-15-4-3-14(9-18(15)26)17-5-7-29-22-21(17)23(32-31-22)34-8-6-16(28)12-34/h3-5,7,9-10,16H,6,8,11-12,28H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: IVMDYGKMKVQEJW-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 149.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide (CID 135204204) is N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide is CC(C)(C#N)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N5CCC(N)C5)c34)cc2F)no1.

What is the InChIKey of N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is IVMDYGKMKVQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-25(2,13-27)20-10-19(33-36-20)24(35)30-11-15-4-3-14(9-18(15)26)17-5-7-29-22-21(17)23(32-31-22)34-8-6-16(28)12-34/h3-5,7,9-10,16H,6,8,11-12,28H2,1-2H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?

N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3-aminopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).