N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide

C26H24F4N6O2 — CID 137349404

About N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide

N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide (PubChem CID 137349404) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide
• PubChem CID: 137349404
• Molecular Formula: C26H24F4N6O2
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide
• SMILES: Cc1cc(NC(=O)CCC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1-c1nn(C(C)C)c2ncnc(N)c12
• InChI: InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)
• InChIKey: QTIJDEKGLBXUPB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide?

The IUPAC name of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide (CID 137349404) is N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide.

What is the SMILES notation for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide?

The canonical SMILES for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide is Cc1cc(NC(=O)CCC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1-c1nn(C(C)C)c2ncnc(N)c12.

What is the InChIKey of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide?

The InChIKey is QTIJDEKGLBXUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33).

What are the key properties of N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide?

N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide has a molecular weight of 528.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methylphenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 137349404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).