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

C26H28FN7O3 — CID 135204182

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

N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 135204182) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
• PubChem CID: 135204182
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
• SMILES: CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)C)no5)c(F)c4)c23)C1
• InChI: InChI=1S/C26H28FN7O3/c1-14(2)21-11-22(37-33-21)26(36)29-12-17-5-4-16(10-20(17)27)19-6-8-28-24-23(19)25(32-31-24)34-9-7-18(13-34)30-15(3)35/h4-6,8,10-11,14,18H,7,9,12-13H2,1-3H3,(H,29,36)(H,30,35)(H,28,31,32)/t18-/m1/s1
• InChIKey: QFHROWKQNYEBNW-GOSISDBHSA-N
• XLogP: 3.52
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 135204182) is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)C)no5)c(F)c4)c23)C1.

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

The InChIKey is QFHROWKQNYEBNW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-14(2)21-11-22(37-33-21)26(36)29-12-17-5-4-16(10-20(17)27)19-6-8-28-24-23(19)25(32-31-24)34-9-7-18(13-34)30-15(3)35/h4-6,8,10-11,14,18H,7,9,12-13H2,1-3H3,(H,29,36)(H,30,35)(H,28,31,32)/t18-/m1/s1.

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

N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 135204182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).