4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C21H17F3N8O3 — CID 118519733

About 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519733) has the molecular formula C21H17F3N8O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118519733
• Molecular Formula: C21H17F3N8O3
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.14
• IUPAC Name: 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C21H17F3N8O3/c1-2-14(33)31-6-5-11(8-31)32-18-15(17(25)26-9-27-18)16(30-32)19(34)29-20-28-12-7-10(21(22,23)24)3-4-13(12)35-20/h2-4,7,9,11H,1,5-6,8H2,(H2,25,26,27)(H,28,29,34)/t11-/m1/s1
• InChIKey: RDMBWZLISCEKQQ-LLVKDONJSA-N
• XLogP: 2.78
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519733) is 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4o3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is RDMBWZLISCEKQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17F3N8O3/c1-2-14(33)31-6-5-11(8-31)32-18-15(17(25)26-9-27-18)16(30-32)19(34)29-20-28-12-7-10(21(22,23)24)3-4-13(12)35-20/h2-4,7,9,11H,1,5-6,8H2,(H2,25,26,27)(H,28,29,34)/t11-/m1/s1.

What are the key properties of 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).