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

C25H22F3N7O3 — CID 175592521

About 4-[4-amino-6-[2-methyl-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-methyl-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 175592521) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 4-[4-amino-6-[2-methyl-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-methyl-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: 175592521
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[4-amino-6-[2-methyl-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(C)c1
• InChI: InChI=1S/C25H22F3N7O3/c1-4-18(36)32-14-6-8-15(12(2)9-14)20-19(21-24(29)30-11-31-35(21)34-20)13-5-7-16(17(10-13)38-3)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: SJTBGMOXWWZGPK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methyl-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-methyl-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide (CID 175592521) is 4-[4-amino-6-[2-methyl-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-methyl-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-methyl-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(C)c1.

What is the InChIKey of 4-[4-amino-6-[2-methyl-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 SJTBGMOXWWZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-4-18(36)32-14-6-8-15(12(2)9-14)20-19(21-24(29)30-11-31-35(21)34-20)13-5-7-16(17(10-13)38-3)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-methyl-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-methyl-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 525.49 g/mol, XLogP of 3.77, 8 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-methyl-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 175592521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).