1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

C26H29FN8O2 — CID 71199109

About 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 71199109) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 71199109
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/C(C)C)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C26H29FN8O2/c1-17(2)32-24(18-7-5-4-6-8-18)33-11-13-34(14-12-33)26(37)23(36)19-15-30-22-21(19)20(27)16-31-25(22)35(28)10-9-29-3/h4-10,15-17,30H,3,11-14,28H2,1-2H3/b10-9-,32-24+
• InChIKey: FKJHFBHEYPSDOA-XWNPTOODSA-N
• XLogP: 2.74
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (CID 71199109) is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/C(C)C)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is FKJHFBHEYPSDOA-XWNPTOODSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-17(2)32-24(18-7-5-4-6-8-18)33-11-13-34(14-12-33)26(37)23(36)19-15-30-22-21(19)20(27)16-31-25(22)35(28)10-9-29-3/h4-10,15-17,30H,3,11-14,28H2,1-2H3/b10-9-,32-24+.

What are the key properties of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 504.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71199109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).