4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide

C26H22F3N7O3 — CID 171617392

About 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide

4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide (PubChem CID 171617392) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
• PubChem CID: 171617392
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3CC(F)C3)c(OC)c2)c(F)c1
• InChI: InChI=1S/C26H22F3N7O3/c1-12(27)25(37)33-15-4-6-17(19(29)10-15)22-21(23-24(30)31-11-32-36(23)35-22)13-3-5-18(20(7-13)39-2)26(38)34-16-8-14(28)9-16/h3-7,10-11,14,16H,1,8-9H2,2H3,(H,33,37)(H,34,38)(H2,30,31,32)
• InChIKey: AWVPUIGSYNQQPR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?

The IUPAC name of 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide (CID 171617392) is 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide.

What is the SMILES notation for 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?

The canonical SMILES for 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3CC(F)C3)c(OC)c2)c(F)c1.

What is the InChIKey of 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?

The InChIKey is AWVPUIGSYNQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-12(27)25(37)33-15-4-6-17(19(29)10-15)22-21(23-24(30)31-11-32-36(23)35-22)13-3-5-18(20(7-13)39-2)26(38)34-16-8-14(28)9-16/h3-7,10-11,14,16H,1,8-9H2,2H3,(H,33,37)(H,34,38)(H2,30,31,32).

What are the key properties of 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?

4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide has a molecular weight of 537.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide is sourced from PubChem (CID 171617392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).