4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide

C25H22F3N7O4 — CID 175592546

About 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide

4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide (PubChem CID 175592546) has the molecular formula C25H22F3N7O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
• PubChem CID: 175592546
• Molecular Formula: C25H22F3N7O4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.17
• IUPAC Name: 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
• SMILES: C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC(F)C(F)F)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C25H22F3N7O4/c1-4-18(36)32-13-6-8-14(17(10-13)39-3)20-19(21-24(29)30-11-31-35(21)34-20)12-5-7-15(16(9-12)38-2)25(37)33-23(28)22(26)27/h4-11,22-23H,1H2,2-3H3,(H,32,36)(H,33,37)(H2,29,30,31)
• InChIKey: BKFQQDOPDKLPAS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide (CID 175592546) is 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC(F)C(F)F)c(OC)c2)c(OC)c1.

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

The InChIKey is BKFQQDOPDKLPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4/c1-4-18(36)32-13-6-8-14(17(10-13)39-3)20-19(21-24(29)30-11-31-35(21)34-20)12-5-7-15(16(9-12)38-2)25(37)33-23(28)22(26)27/h4-11,22-23H,1H2,2-3H3,(H,32,36)(H,33,37)(H2,29,30,31).

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

4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide has a molecular weight of 541.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 175592546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).