2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide

C33H26ClF4N5O3 — CID 126623894

About 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide

2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide (PubChem CID 126623894) has the molecular formula C33H26ClF4N5O3 and a molecular weight of 652.05 g/mol. Its IUPAC name is 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide
• PubChem CID: 126623894
• Molecular Formula: C33H26ClF4N5O3
• Molecular Weight: 652.05 g/mol
• Exact Mass: 651.17
• IUPAC Name: 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide
• SMILES: CC(=O)c1cn(CC(=O)NC(CC(F)(F)F)C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C33H26ClF4N5O3/c1-18(44)25-16-43(29-11-10-20(12-24(25)29)21-14-39-19(2)40-15-21)17-30(45)41-28(13-33(36,37)38)32(46)42-27-9-5-7-23(31(27)35)22-6-3-4-8-26(22)34/h3-12,14-16,28H,13,17H2,1-2H3,(H,41,45)(H,42,46)
• InChIKey: FIMDOEHMIWFHCK-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.05
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide?

The IUPAC name of 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide (CID 126623894) is 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide?

The canonical SMILES for 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide is CC(=O)c1cn(CC(=O)NC(CC(F)(F)F)C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide?

The InChIKey is FIMDOEHMIWFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF4N5O3/c1-18(44)25-16-43(29-11-10-20(12-24(25)29)21-14-39-19(2)40-15-21)17-30(45)41-28(13-33(36,37)38)32(46)42-27-9-5-7-23(31(27)35)22-6-3-4-8-26(22)34/h3-12,14-16,28H,13,17H2,1-2H3,(H,41,45)(H,42,46).

What are the key properties of 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide?

2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide has a molecular weight of 652.05 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 126623894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).