4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid

C30H28F3N5O5 — CID 150594694

About 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid

4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 150594694) has the molecular formula C30H28F3N5O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 150594694
• Molecular Formula: C30H28F3N5O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.20
• IUPAC Name: 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid
• SMILES: Cc1cc(Oc2ccc3c(c2)cc(C(=O)N2CCN(C(=O)O)CC2)n3C)ncc1N(C)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H28F3N5O5/c1-18-14-26(34-17-25(18)36(3)27(39)19-4-6-21(7-5-19)30(31,32)33)43-22-8-9-23-20(15-22)16-24(35(23)2)28(40)37-10-12-38(13-11-37)29(41)42/h4-9,14-17H,10-13H2,1-3H3,(H,41,42)
• InChIKey: IQPGVHBFPDNEHY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid (CID 150594694) is 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid is Cc1cc(Oc2ccc3c(c2)cc(C(=O)N2CCN(C(=O)O)CC2)n3C)ncc1N(C)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is IQPGVHBFPDNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O5/c1-18-14-26(34-17-25(18)36(3)27(39)19-4-6-21(7-5-19)30(31,32)33)43-22-8-9-23-20(15-22)16-24(35(23)2)28(40)37-10-12-38(13-11-37)29(41)42/h4-9,14-17H,10-13H2,1-3H3,(H,41,42).

What are the key properties of 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid?

4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 595.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-5-[[4-methyl-5-[methyl-[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 150594694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).