N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid

C26H22F3N5O4 — CID 162339784

About N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162339784) has the molecular formula C26H22F3N5O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162339784
• Molecular Formula: C26H22F3N5O4
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1c(-c2cccc(NC(=O)CN3CC=CC3)c2)cc(-c2ccccc2O)nc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21N5O2.C2HF3O2/c25-14-20-19(13-21(28-24(20)26)18-8-1-2-9-22(18)30)16-6-5-7-17(12-16)27-23(31)15-29-10-3-4-11-29;3-2(4,5)1(6)7/h1-9,12-13,30H,10-11,15H2,(H2,26,28)(H,27,31);(H,6,7)
• InChIKey: CZMIPXAPJWKTRY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 152.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 162339784) is N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid is N#Cc1c(-c2cccc(NC(=O)CN3CC=CC3)c2)cc(-c2ccccc2O)nc1N.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is CZMIPXAPJWKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2.C2HF3O2/c25-14-20-19(13-21(28-24(20)26)18-8-1-2-9-22(18)30)16-6-5-7-17(12-16)27-23(31)15-29-10-3-4-11-29;3-2(4,5)1(6)7/h1-9,12-13,30H,10-11,15H2,(H2,26,28)(H,27,31);(H,6,7).

What are the key properties of N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]phenyl]-2-(2,5-dihydropyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162339784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).