3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C34H43F6N9O7 — CID 161140273

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 161140273) has the molecular formula C34H43F6N9O7 and a molecular weight of 803.76 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161140273
• Molecular Formula: C34H43F6N9O7
• Molecular Weight: 803.76 g/mol
• Exact Mass: 803.32
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCCN4CCCC4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C30H39N9O3.C2HF3O2.CHF3.CH2O2/c1-19(2)37-28-30(42)39(18-26(40)35-16-20-5-7-21(8-6-20)27(32)33)25(17-36-28)22-13-23(15-24(31)14-22)29(41)34-9-12-38-10-3-4-11-38;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h5-8,13-15,17,19H,3-4,9-12,16,18,31H2,1-2H3,(H3,32,33)(H,34,41)(H,35,40)(H,36,37);(H,6,7);1H;1H,(H,2,3)
• InChIKey: ICYHNDZWGRWMAN-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 258.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.76
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 161140273) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCCN4CCCC4)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ICYHNDZWGRWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3.C2HF3O2.CHF3.CH2O2/c1-19(2)37-28-30(42)39(18-26(40)35-16-20-5-7-21(8-6-20)27(32)33)25(17-36-28)22-13-23(15-24(31)14-22)29(41)34-9-12-38-10-3-4-11-38;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h5-8,13-15,17,19H,3-4,9-12,16,18,31H2,1-2H3,(H3,32,33)(H,34,41)(H,35,40)(H,36,37);(H,6,7);1H;1H,(H,2,3).

What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 803.76 g/mol, XLogP of 3.25, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).