3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1-methylpyrazole-5-carboxylic acid

C25H21FN10O4 — CID 123879327

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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic acid (PubChem CID 123879327) has the molecular formula C25H21FN10O4 and a molecular weight of 544.51 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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic acid
• PubChem CID: 123879327
• Molecular Formula: C25H21FN10O4
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.17
• 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]-1-methylpyrazole-5-carboxylic acid
• SMILES: Cn1nc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)cc1C(=O)O
• InChI: InChI=1S/C25H21FN10O4/c1-33-18(24(39)40)11-17(30-33)20-21-19(16(26)13-28-20)15(12-27-21)22(37)23(38)34-7-9-35(10-8-34)25-29-31-32-36(25)14-5-3-2-4-6-14/h2-6,11-13,27H,7-10H2,1H3,(H,39,40)
• InChIKey: WFQCIVPTOQELDN-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 168.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic acid (CID 123879327) 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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)cc1C(=O)O.

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]-1-methylpyrazole-5-carboxylic acid?

The InChIKey is WFQCIVPTOQELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN10O4/c1-33-18(24(39)40)11-17(30-33)20-21-19(16(26)13-28-20)15(12-27-21)22(37)23(38)34-7-9-35(10-8-34)25-29-31-32-36(25)14-5-3-2-4-6-14/h2-6,11-13,27H,7-10H2,1H3,(H,39,40).

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]-1-methylpyrazole-5-carboxylic 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]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 544.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 123879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).