3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H24F6N4O4 — CID 123525221

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123525221) has the molecular formula C30H24F6N4O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123525221
• Molecular Formula: C30H24F6N4O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 618.17
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(O)(C(F)(F)F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C30H24F6N4O4/c31-29(32,33)23-13-20(18-3-5-19(6-4-18)27(42)40-10-9-28(43,16-40)30(34,35)36)11-21-12-22(44-26(21)23)15-39-25(41)8-2-17-1-7-24(37)38-14-17/h1-8,11-14,43H,9-10,15-16H2,(H2,37,38)(H,39,41)
• InChIKey: YHCJRQTUUDFIAI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 121.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123525221) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(O)(C(F)(F)F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is YHCJRQTUUDFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O4/c31-29(32,33)23-13-20(18-3-5-19(6-4-18)27(42)40-10-9-28(43,16-40)30(34,35)36)11-21-12-22(44-26(21)23)15-39-25(41)8-2-17-1-7-24(37)38-14-17/h1-8,11-14,43H,9-10,15-16H2,(H2,37,38)(H,39,41).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 618.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123525221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).