4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid

C28H24F3N7O5 — CID 151905437

About 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid

4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid (PubChem CID 151905437) has the molecular formula C28H24F3N7O5 and a molecular weight of 595.54 g/mol. Its IUPAC name is 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 151905437
• Molecular Formula: C28H24F3N7O5
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.18
• IUPAC Name: 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ncc(C(=O)N5CCN(C(=O)O)CC5)cn4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C28H24F3N7O5/c29-28(30,31)21-11-18(25-35-13-19(14-36-25)26(40)37-5-7-38(8-6-37)27(41)42)9-17-10-20(43-24(17)21)15-34-23(39)4-2-16-1-3-22(32)33-12-16/h1-4,9-14H,5-8,15H2,(H2,32,33)(H,34,39)(H,41,42)
• InChIKey: STQFVWNGHAZQCU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 167.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid (CID 151905437) is 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ncc(C(=O)N5CCN(C(=O)O)CC5)cn4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is STQFVWNGHAZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O5/c29-28(30,31)21-11-18(25-35-13-19(14-36-25)26(40)37-5-7-38(8-6-37)27(41)42)9-17-10-20(43-24(17)21)15-34-23(39)4-2-16-1-3-22(32)33-12-16/h1-4,9-14H,5-8,15H2,(H2,32,33)(H,34,39)(H,41,42).

What are the key properties of 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid?

4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 595.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-(6-amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyrimidine-5-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 151905437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).