1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C24H23FN10O2 — CID 70842672

About 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70842672) has the molecular formula C24H23FN10O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 70842672
• Molecular Formula: C24H23FN10O2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: Cc1ccn(-c2ncc(F)c3c2NCC3C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n1
• InChI: InChI=1S/C24H23FN10O2/c1-15-7-8-34(29-15)22-20-19(18(25)14-27-22)17(13-26-20)21(36)23(37)32-9-11-33(12-10-32)24-28-30-31-35(24)16-5-3-2-4-6-16/h2-8,14,17,26H,9-13H2,1H3
• InChIKey: VHXZEUJNAKLZND-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
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 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 70842672) is 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is Cc1ccn(-c2ncc(F)c3c2NCC3C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n1.

What is the InChIKey of 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is VHXZEUJNAKLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN10O2/c1-15-7-8-34(29-15)22-20-19(18(25)14-27-22)17(13-26-20)21(36)23(37)32-9-11-33(12-10-32)24-28-30-31-35(24)16-5-3-2-4-6-16/h2-8,14,17,26H,9-13H2,1H3.

What are the key properties of 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 502.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70842672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).