1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H31FN6O2 — CID 170576457

About 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 170576457) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 170576457
• Molecular Formula: C24H31FN6O2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.25
• IUPAC Name: 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(C(=C/N)/C=N/C(C)C)cc3F)nn2C2CCOC2)C1
• InChI: InChI=1S/C24H31FN6O2/c1-15(2)27-12-18(11-26)17-4-5-22(21(25)10-17)28-24-20-13-30(16(3)32)8-6-23(20)31(29-24)19-7-9-33-14-19/h4-5,10-12,15,19H,6-9,13-14,26H2,1-3H3,(H,28,29)/b18-11+,27-12+
• InChIKey: AEDOZZQROIVEAG-GNTXDSRYSA-N
• XLogP: 3.41
• TPSA: 97.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 170576457) is 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(C(=C/N)/C=N/C(C)C)cc3F)nn2C2CCOC2)C1.

What is the InChIKey of 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is AEDOZZQROIVEAG-GNTXDSRYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-15(2)27-12-18(11-26)17-4-5-22(21(25)10-17)28-24-20-13-30(16(3)32)8-6-23(20)31(29-24)19-7-9-33-14-19/h4-5,10-12,15,19H,6-9,13-14,26H2,1-3H3,(H,28,29)/b18-11+,27-12+.

What are the key properties of 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 170576457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).