2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

C28H28F3N7O8 — CID 70281164

About 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 70281164) has the molecular formula C28H28F3N7O8 and a molecular weight of 647.57 g/mol. Its IUPAC name is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70281164
• Molecular Formula: C28H28F3N7O8
• Molecular Weight: 647.57 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
• InChI: InChI=1S/C26H27N7O6.C2HF3O2/c1-30(25(36)18-6-4-17(5-7-18)24(27)28)22(12-16-2-8-20(9-3-16)33(38)39)26(37)31-11-10-21-19(13-31)14-32(29-21)15-23(34)35;3-2(4,5)1(6)7/h2-9,14,22H,10-13,15H2,1H3,(H3,27,28)(H,34,35);(H,6,7)/t22-;/m0./s1
• InChIKey: IAEUJCKCNGMFKS-FTBISJDPSA-N
• XLogP: 2.06
• TPSA: 226.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 70281164) is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1.

What is the InChIKey of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IAEUJCKCNGMFKS-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27N7O6.C2HF3O2/c1-30(25(36)18-6-4-17(5-7-18)24(27)28)22(12-16-2-8-20(9-3-16)33(38)39)26(37)31-11-10-21-19(13-31)14-32(29-21)15-23(34)35;3-2(4,5)1(6)7/h2-9,14,22H,10-13,15H2,1H3,(H3,27,28)(H,34,35);(H,6,7)/t22-;/m0./s1.

What are the key properties of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 647.57 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70281164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).