N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide

C22H24F3N7O3S — CID 118401503

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 118401503) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 118401503
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H24F3N7O3S/c1-2-17(33)31-9-3-4-16(11-31)32-21-18(20(26)27-13-28-21)19(30-32)15-7-5-14(6-8-15)10-29-36(34,35)12-22(23,24)25/h2,5-8,13,16,29H,1,3-4,9-12H2,(H2,26,27,28)/t16-/m1/s1
• InChIKey: HCNOQZBHIOYYJW-MRXNPFEDSA-N
• XLogP: 2.41
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	2.41
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide (CID 118401503) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide.

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

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is HCNOQZBHIOYYJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c1-2-17(33)31-9-3-4-16(11-31)32-21-18(20(26)27-13-28-21)19(30-32)15-7-5-14(6-8-15)10-29-36(34,35)12-22(23,24)25/h2,5-8,13,16,29H,1,3-4,9-12H2,(H2,26,27,28)/t16-/m1/s1.

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

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 523.54 g/mol, XLogP of 2.41, 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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 118401503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).