N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide

C28H24F4N8O2 — CID 167459482

About N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide

N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide (PubChem CID 167459482) has the molecular formula C28H24F4N8O2 and a molecular weight of 580.55 g/mol. Its IUPAC name is N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
• PubChem CID: 167459482
• Molecular Formula: C28H24F4N8O2
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
• SMILES: CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3nn(C(C)C(F)(F)F)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/C28H24F4N8O2/c1-14(2)39-12-20(16-4-8-18(29)9-5-16)24(41)23(37-39)27(42)36-19-10-6-17(7-11-19)22-21-25(33)34-13-35-26(21)40(38-22)15(3)28(30,31)32/h4-15H,1-3H3,(H,36,42)(H2,33,34,35)
• InChIKey: SVDZUJMUOCWBSU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide (CID 167459482) is N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide is CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3nn(C(C)C(F)(F)F)c4ncnc(N)c34)cc2)n1.

What is the InChIKey of N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The InChIKey is SVDZUJMUOCWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N8O2/c1-14(2)39-12-20(16-4-8-18(29)9-5-16)24(41)23(37-39)27(42)36-19-10-6-17(7-11-19)22-21-25(33)34-13-35-26(21)40(38-22)15(3)28(30,31)32/h4-15H,1-3H3,(H,36,42)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 580.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 167459482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).