1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione

C21H22FN7O2 — CID 134318966

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione (PubChem CID 134318966) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione
• PubChem CID: 134318966
• Molecular Formula: C21H22FN7O2
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione
• SMILES: N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(Nc4ccccc4)C3)c[nH]c12
• InChI: InChI=1S/C21H22FN7O2/c22-16-11-26-20(29(24)9-7-23)18-17(16)15(10-25-18)19(30)21(31)28-8-6-14(12-28)27-13-4-2-1-3-5-13/h1-5,7,9-11,14,25,27H,6,8,12,23-24H2/b9-7-
• InChIKey: BZPZNQTXZBBTNO-CLFYSBASSA-N
• XLogP: 1.71
• TPSA: 133.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione (CID 134318966) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione is N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(Nc4ccccc4)C3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione?

The InChIKey is BZPZNQTXZBBTNO-CLFYSBASSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-16-11-26-20(29(24)9-7-23)18-17(16)15(10-25-18)19(30)21(31)28-8-6-14(12-28)27-13-4-2-1-3-5-13/h1-5,7,9-11,14,25,27H,6,8,12,23-24H2/b9-7-.

What are the key properties of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione?

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione has a molecular weight of 423.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 134318966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).