1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H22FN11O2 — CID 24874670

About 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 24874670) has the molecular formula C24H22FN11O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 24874670
• Molecular Formula: C24H22FN11O2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: C[C@@H]1CN(c2nnnn2-c2ccccc2)C[C@H](C)N1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C24H22FN11O2/c1-14-12-33(24-29-30-32-36(24)16-6-4-3-5-7-16)13-15(2)35(14)23(38)21(37)17-10-26-20-19(17)18(25)11-27-22(20)34-9-8-28-31-34/h3-11,14-15,26H,12-13H2,1-2H3/t14-,15+
• InChIKey: LMFKGTQKWJNDKQ-GASCZTMLSA-N
• XLogP: 1.57
• TPSA: 143.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	1.57
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-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 24874670) is 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(c2nnnn2-c2ccccc2)C[C@H](C)N1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is LMFKGTQKWJNDKQ-GASCZTMLSA-N. The full InChI is InChI=1S/C24H22FN11O2/c1-14-12-33(24-29-30-32-36(24)16-6-4-3-5-7-16)13-15(2)35(14)23(38)21(37)17-10-26-20-19(17)18(25)11-27-22(20)34-9-8-28-31-34/h3-11,14-15,26H,12-13H2,1-2H3/t14-,15+.

What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 515.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-2,6-dimethyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 24874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).