N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

C26H23F4N7O2 — CID 171617785

About N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 171617785) has the molecular formula C26H23F4N7O2 and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617785
• Molecular Formula: C26H23F4N7O2
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(NC3CC3)C(F)(F)F)c(OC)c2)cc1
• InChI: InChI=1S/C26H23F4N7O2/c1-13(27)25(38)35-17-6-3-14(4-7-17)21-20(22-24(31)32-12-33-37(22)36-21)15-5-10-18(19(11-15)39-2)23(26(28,29)30)34-16-8-9-16/h3-7,10-12,16,23,34H,1,8-9H2,2H3,(H,35,38)(H2,31,32,33)
• InChIKey: BJMVWUUHPCZPSN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	4.83
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 N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (CID 171617785) is N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(NC3CC3)C(F)(F)F)c(OC)c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is BJMVWUUHPCZPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-13(27)25(38)35-17-6-3-14(4-7-17)21-20(22-24(31)32-12-33-37(22)36-21)15-5-10-18(19(11-15)39-2)23(26(28,29)30)34-16-8-9-16/h3-7,10-12,16,23,34H,1,8-9H2,2H3,(H,35,38)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 541.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).