N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C31H26F4N4O4 — CID 53385125

About N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385125) has the molecular formula C31H26F4N4O4 and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53385125
• Molecular Formula: C31H26F4N4O4
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cc(NC(=O)Cc3c(C)[nH]c4ccccc34)ccc2Nc2cccnc2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H25FN4O2.C2HF3O2/c1-18-23(22-7-3-4-8-26(22)32-18)16-29(35)34-20-10-11-27(33-21-6-5-13-31-17-21)24(15-20)19-9-12-28(36-2)25(30)14-19;3-2(4,5)1(6)7/h3-15,17,32-33H,16H2,1-2H3,(H,34,35);(H,6,7)
• InChIKey: XSXNVTCCIMUMKM-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 53385125) is N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(NC(=O)Cc3c(C)[nH]c4ccccc34)ccc2Nc2cccnc2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is XSXNVTCCIMUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2.C2HF3O2/c1-18-23(22-7-3-4-8-26(22)32-18)16-29(35)34-20-10-11-27(33-21-6-5-13-31-17-21)24(15-20)19-9-12-28(36-2)25(30)14-19;3-2(4,5)1(6)7/h3-15,17,32-33H,16H2,1-2H3,(H,34,35);(H,6,7).

What are the key properties of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.57 g/mol, XLogP of 7.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).