4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H23F3N8O3 — CID 118692435

About 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118692435) has the molecular formula C27H23F3N8O3 and a molecular weight of 564.53 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118692435
• Molecular Formula: C27H23F3N8O3
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H23F3N8O3/c1-41-12-2-3-21(39)37-11-9-19(14-37)38-25-22(24(31)33-15-34-25)23(36-38)16-4-6-17(7-5-16)26(40)35-20-13-18(8-10-32-20)27(28,29)30/h4-8,10,13,15,19H,9,11-12,14H2,1H3,(H2,31,33,34)(H,32,35,40)
• InChIKey: UOUDFYAWRRRHPW-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118692435) is 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is UOUDFYAWRRRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O3/c1-41-12-2-3-21(39)37-11-9-19(14-37)38-25-22(24(31)33-15-34-25)23(36-38)16-4-6-17(7-5-16)26(40)35-20-13-18(8-10-32-20)27(28,29)30/h4-8,10,13,15,19H,9,11-12,14H2,1H3,(H2,31,33,34)(H,32,35,40).

What are the key properties of 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 564.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118692435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).