4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C28H21F4N5O2 — CID 164866972

About 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 164866972) has the molecular formula C28H21F4N5O2 and a molecular weight of 535.50 g/mol. Its IUPAC name is 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 164866972
• Molecular Formula: C28H21F4N5O2
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.16
• IUPAC Name: 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COc2cc(-c3cc(C(F)(F)F)ccc3F)ccc21
• InChI: InChI=1S/C28H21F4N5O2/c1-36(27(38)15-4-8-22-19(9-15)25-20(26(33)35-22)12-34-37(25)2)23-13-39-24-10-14(3-6-17(23)24)18-11-16(28(30,31)32)5-7-21(18)29/h3-12,23H,13H2,1-2H3,(H2,33,35)/t23-/m1/s1
• InChIKey: PZKUSYIPZTZNFG-HSZRJFAPSA-N
• XLogP: 5.73
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 164866972) is 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COc2cc(-c3cc(C(F)(F)F)ccc3F)ccc21.

What is the InChIKey of 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is PZKUSYIPZTZNFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c1-36(27(38)15-4-8-22-19(9-15)25-20(26(33)35-22)12-34-37(25)2)23-13-39-24-10-14(3-6-17(23)24)18-11-16(28(30,31)32)5-7-21(18)29/h3-12,23H,13H2,1-2H3,(H2,33,35)/t23-/m1/s1.

What are the key properties of 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 535.50 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).