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

C23H25FN6O2 — CID 134318961

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-benzylpiperidin-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-benzylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 134318961) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 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-benzylpiperidin-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-benzylpiperidin-1-yl)ethane-1,2-dione
• PubChem CID: 134318961
• Molecular Formula: C23H25FN6O2
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.20
• IUPAC Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-benzylpiperidin-1-yl)ethane-1,2-dione
• SMILES: N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCCC(Cc4ccccc4)C3)c[nH]c12
• InChI: InChI=1S/C23H25FN6O2/c24-18-13-28-22(30(26)10-8-25)20-19(18)17(12-27-20)21(31)23(32)29-9-4-7-16(14-29)11-15-5-2-1-3-6-15/h1-3,5-6,8,10,12-13,16,27H,4,7,9,11,14,25-26H2/b10-8-
• InChIKey: DLHAVSHFSVGTEQ-NTMALXAHSA-N
• XLogP: 2.48
• TPSA: 121.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-benzylpiperidin-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-benzylpiperidin-1-yl)ethane-1,2-dione (CID 134318961) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-1-yl)ethane-1,2-dione is N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCCC(Cc4ccccc4)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-benzylpiperidin-1-yl)ethane-1,2-dione?

The InChIKey is DLHAVSHFSVGTEQ-NTMALXAHSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-18-13-28-22(30(26)10-8-25)20-19(18)17(12-27-20)21(31)23(32)29-9-4-7-16(14-29)11-15-5-2-1-3-6-15/h1-3,5-6,8,10,12-13,16,27H,4,7,9,11,14,25-26H2/b10-8-.

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-benzylpiperidin-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-benzylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 436.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-benzylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 134318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).