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

C27H26F3IN6O6 — CID 20672016

About 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 20672016) has the molecular formula C27H26F3IN6O6 and a molecular weight of 714.44 g/mol. Its IUPAC name is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 20672016
• Molecular Formula: C27H26F3IN6O6
• Molecular Weight: 714.44 g/mol
• Exact Mass: 714.09
• IUPAC Name: 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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@@H](Cc2ccc(I)cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
• InChI: InChI=1S/C25H25IN6O4.C2HF3O2/c26-19-7-1-15(2-8-19)11-21(29-24(35)17-5-3-16(4-6-17)23(27)28)25(36)31-10-9-20-18(12-31)13-32(30-20)14-22(33)34;3-2(4,5)1(6)7/h1-8,13,21H,9-12,14H2,(H3,27,28)(H,29,35)(H,33,34);(H,6,7)/t21-;/m0./s1
• InChIKey: WILISRQQMLTTCH-BOXHHOBZSA-N
• XLogP: 2.42
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 20672016) is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)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@@H](Cc2ccc(I)cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1.

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

The InChIKey is WILISRQQMLTTCH-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H25IN6O4.C2HF3O2/c26-19-7-1-15(2-8-19)11-21(29-24(35)17-5-3-16(4-6-17)23(27)28)25(36)31-10-9-20-18(12-31)13-32(30-20)14-22(33)34;3-2(4,5)1(6)7/h1-8,13,21H,9-12,14H2,(H3,27,28)(H,29,35)(H,33,34);(H,6,7)/t21-;/m0./s1.

What are the key properties of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)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)amino]-3-(4-iodophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 714.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-iodophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20672016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).