2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C27H26F3N7O5 — CID 67530725

About 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 67530725) has the molecular formula C27H26F3N7O5 and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• PubChem CID: 67530725
• Molecular Formula: C27H26F3N7O5
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.19
• IUPAC Name: 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• SMILES: CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(C3CNCCN3C(=O)O)c(C(F)(F)F)c2)ncn1
• InChI: InChI=1S/C27H26F3N7O5/c1-15(38)34-23-12-24(33-14-32-23)42-18-3-5-21-16(10-18)6-8-36(21)25(39)35-17-2-4-19(20(11-17)27(28,29)30)22-13-31-7-9-37(22)26(40)41/h2-5,10-12,14,22,31H,6-9,13H2,1H3,(H,35,39)(H,40,41)(H,32,33,34,38)
• InChIKey: BVYAIQRUZQTDTA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 67530725) is 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(C3CNCCN3C(=O)O)c(C(F)(F)F)c2)ncn1.

What is the InChIKey of 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

The InChIKey is BVYAIQRUZQTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O5/c1-15(38)34-23-12-24(33-14-32-23)42-18-3-5-21-16(10-18)6-8-36(21)25(39)35-17-2-4-19(20(11-17)27(28,29)30)22-13-31-7-9-37(22)26(40)41/h2-5,10-12,14,22,31H,6-9,13H2,1H3,(H,35,39)(H,40,41)(H,32,33,34,38).

What are the key properties of 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?

2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 585.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).