4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide

C26H20ClF4N7O3 — CID 171617370

About 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide

4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide (PubChem CID 171617370) has the molecular formula C26H20ClF4N7O3 and a molecular weight of 589.94 g/mol. Its IUPAC name is 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide
• PubChem CID: 171617370
• Molecular Formula: C26H20ClF4N7O3
• Molecular Weight: 589.94 g/mol
• Exact Mass: 589.13
• IUPAC Name: 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3(C(F)(F)F)CC3)c(OC)c2)c(Cl)c1
• InChI: InChI=1S/C26H20ClF4N7O3/c1-12(28)23(39)35-14-4-6-15(17(27)10-14)20-19(21-22(32)33-11-34-38(21)37-20)13-3-5-16(18(9-13)41-2)24(40)36-25(7-8-25)26(29,30)31/h3-6,9-11H,1,7-8H2,2H3,(H,35,39)(H,36,40)(H2,32,33,34)
• InChIKey: RBAVMLZRIAORBD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.94
LogP ≤ 5	4.95
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-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The IUPAC name of 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide (CID 171617370) is 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide.

What is the SMILES notation for 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The canonical SMILES for 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3(C(F)(F)F)CC3)c(OC)c2)c(Cl)c1.

What is the InChIKey of 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The InChIKey is RBAVMLZRIAORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N7O3/c1-12(28)23(39)35-14-4-6-15(17(27)10-14)20-19(21-22(32)33-11-34-38(21)37-20)13-3-5-16(18(9-13)41-2)24(40)36-25(7-8-25)26(29,30)31/h3-6,9-11H,1,7-8H2,2H3,(H,35,39)(H,36,40)(H2,32,33,34).

What are the key properties of 4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide has a molecular weight of 589.94 g/mol, XLogP of 4.95, 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-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide is sourced from PubChem (CID 171617370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).