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

C23H22FN9O3 — CID 90807925

About 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 90807925) has the molecular formula C23H22FN9O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 90807925
• Molecular Formula: C23H22FN9O3
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: C=C(NOC)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C23H22FN9O3/c1-14(28-36-2)19-20-18(17(24)13-26-19)16(12-25-20)21(34)22(35)31-8-10-32(11-9-31)23-27-29-30-33(23)15-6-4-3-5-7-15/h3-7,12-13,25,28H,1,8-11H2,2H3
• InChIKey: KQZVNIODJRYLGE-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 90807925) is 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is C=C(NOC)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c[nH]c12.

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

The InChIKey is KQZVNIODJRYLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O3/c1-14(28-36-2)19-20-18(17(24)13-26-19)16(12-25-20)21(34)22(35)31-8-10-32(11-9-31)23-27-29-30-33(23)15-6-4-3-5-7-15/h3-7,12-13,25,28H,1,8-11H2,2H3.

What are the key properties of 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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-[1-(methoxyamino)ethenyl]-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 491.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-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 90807925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).