1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione

C26H26FN11O2 — CID 71290654

About 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione (PubChem CID 71290654) has the molecular formula C26H26FN11O2 and a molecular weight of 543.57 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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione
• PubChem CID: 71290654
• Molecular Formula: C26H26FN11O2
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione
• SMILES: C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC4(CCN(c5nnnn5-c5ccccc5)C4)C3)c[nH]c12
• InChI: InChI=1S/C26H26FN11O2/c1-29-9-12-37(28)23-21-20(19(27)14-31-23)18(13-30-21)22(39)24(40)35-10-7-26(15-35)8-11-36(16-26)25-32-33-34-38(25)17-5-3-2-4-6-17/h2-6,9,12-14,30H,1,7-8,10-11,15-16,28H2/b12-9-
• InChIKey: NPLIFWOUFKNELM-XFXZXTDPSA-N
• XLogP: 1.84
• TPSA: 154.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': '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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione (CID 71290654) is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC4(CCN(c5nnnn5-c5ccccc5)C4)C3)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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione?

The InChIKey is NPLIFWOUFKNELM-XFXZXTDPSA-N. The full InChI is InChI=1S/C26H26FN11O2/c1-29-9-12-37(28)23-21-20(19(27)14-31-23)18(13-30-21)22(39)24(40)35-10-7-26(15-35)8-11-36(16-26)25-32-33-34-38(25)17-5-3-2-4-6-17/h2-6,9,12-14,30H,1,7-8,10-11,15-16,28H2/b12-9-.

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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione has a molecular weight of 543.57 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[7-(1-phenyltetrazol-5-yl)-2,7-diazaspiro[4.4]nonan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 71290654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).