N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide

C28H25F4N7O3 — CID 118584174

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide (PubChem CID 118584174) has the molecular formula C28H25F4N7O3 and a molecular weight of 583.55 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
• PubChem CID: 118584174
• Molecular Formula: C28H25F4N7O3
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H25F4N7O3/c1-2-22(40)38-11-3-4-18(14-38)39-26-23(25(33)35-15-36-26)24(37-39)17-7-5-16(6-8-17)13-34-27(41)20-12-19(9-10-21(20)29)42-28(30,31)32/h2,5-10,12,15,18H,1,3-4,11,13-14H2,(H,34,41)(H2,33,35,36)
• InChIKey: AAJWPEXXWYJBNV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide?

The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide (CID 118584174) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide?

The InChIKey is AAJWPEXXWYJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O3/c1-2-22(40)38-11-3-4-18(14-38)39-26-23(25(33)35-15-36-26)24(37-39)17-7-5-16(6-8-17)13-34-27(41)20-12-19(9-10-21(20)29)42-28(30,31)32/h2,5-10,12,15,18H,1,3-4,11,13-14H2,(H,34,41)(H2,33,35,36).

What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide has a molecular weight of 583.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118584174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).