3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C33H28F4N12O5 — CID 172722123

About 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172722123) has the molecular formula C33H28F4N12O5 and a molecular weight of 748.66 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 172722123
• Molecular Formula: C33H28F4N12O5
• Molecular Weight: 748.66 g/mol
• Exact Mass: 748.22
• IUPAC Name: 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCc1ccncc1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)n[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H27FN12O3.C2HF3O2/c32-22-18-36-26(23-16-24(38-37-23)29(46)34-11-8-19-6-9-33-10-7-19)27-25(22)21(17-35-27)28(45)30(47)42-12-14-43(15-13-42)31-39-40-41-44(31)20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-7,9-10,16-18,35H,8,11-15H2,(H,34,46)(H,37,38);(H,6,7)
• InChIKey: GQSFFRUDIYLMKX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 220.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 172722123) is 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccncc1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)n[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GQSFFRUDIYLMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN12O3.C2HF3O2/c32-22-18-36-26(23-16-24(38-37-23)29(46)34-11-8-19-6-9-33-10-7-19)27-25(22)21(17-35-27)28(45)30(47)42-12-14-43(15-13-42)31-39-40-41-44(31)20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-7,9-10,16-18,35H,8,11-15H2,(H,34,46)(H,37,38);(H,6,7).

What are the key properties of 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 748.66 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172722123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).