4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide

C34H35F3N6O5 — CID 70030082

About 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 70030082) has the molecular formula C34H35F3N6O5 and a molecular weight of 664.69 g/mol. Its IUPAC name is 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 70030082
• Molecular Formula: C34H35F3N6O5
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.26
• IUPAC Name: 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)ccc2o1
• InChI: InChI=1S/C34H35F3N6O5/c1-21-16-24-17-25(11-12-28(24)48-21)40-31(41-27-6-2-3-15-43(33(27)47)19-29(44)42-13-4-5-14-42)26(18-38)30(45)22-7-9-23(10-8-22)32(46)39-20-34(35,36)37/h7-12,16-17,27,40-41H,2-6,13-15,19-20H2,1H3,(H,39,46)/t27-/m0/s1
• InChIKey: XDEMMZNAWCVJOV-MHZLTWQESA-N
• XLogP: 4.66
• TPSA: 147.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 70030082) is 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)ccc2o1.

What is the InChIKey of 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is XDEMMZNAWCVJOV-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35F3N6O5/c1-21-16-24-17-25(11-12-28(24)48-21)40-31(41-27-6-2-3-15-43(33(27)47)19-29(44)42-13-4-5-14-42)26(18-38)30(45)22-7-9-23(10-8-22)32(46)39-20-34(35,36)37/h7-12,16-17,27,40-41H,2-6,13-15,19-20H2,1H3,(H,39,46)/t27-/m0/s1.

What are the key properties of 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 664.69 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 70030082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).