methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)

C31H30F6N4O7 — CID 87754743

About methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)

methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87754743) has the molecular formula C31H30F6N4O7 and a molecular weight of 684.59 g/mol. Its IUPAC name is methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87754743
• Molecular Formula: C31H30F6N4O7
• Molecular Weight: 684.59 g/mol
• Exact Mass: 684.20
• IUPAC Name: methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cccnc3)cc2)c1
• InChI: InChI=1S/C27H28N4O3.2C2HF3O2/c1-34-27(33)23(16-18-5-2-6-21(15-18)25(28)29)24-8-4-14-31(24)26(32)20-11-9-19(10-12-20)22-7-3-13-30-17-22;2*3-2(4,5)1(6)7/h2-3,5-7,9-13,15,17,23-24H,4,8,14,16H2,1H3,(H3,28,29);2*(H,6,7)
• InChIKey: BNAXPVHECKUQJJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 183.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 87754743) is methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cccnc3)cc2)c1.

What is the InChIKey of methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BNAXPVHECKUQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.2C2HF3O2/c1-34-27(33)23(16-18-5-2-6-21(15-18)25(28)29)24-8-4-14-31(24)26(32)20-11-9-19(10-12-20)22-7-3-13-30-17-22;2*3-2(4,5)1(6)7/h2-3,5-7,9-13,15,17,23-24H,4,8,14,16H2,1H3,(H3,28,29);2*(H,6,7).

What are the key properties of methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid)?

methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 684.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87754743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).