4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C27H27F3N8O3 — CID 171617519

IUPAC4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)nn3ncnc(N)c23)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C27H27F3N8O3/c1-37(2)12-4-5-21(39)35-18-9-6-16(7-10-18)23-22(24-25(31)33-15-34-38(24)36-23)17-8-11-19(20(13-17)41-3)26(40)32-14-27(28,29)30/h4-11,13,15H,12,14H2,1-3H3,(H,32,40)(H,35,39)(H2,31,33,34)/b5-4+
InChIKeyHUEMIANXVVTZFS-SNAWJCMRSA-N
MW568.56 g/mol
LogP3.40
Rot. Bonds9

About 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 171617519) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID171617519
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)nn3ncnc(N)c23)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C27H27F3N8O3/c1-37(2)12-4-5-21(39)35-18-9-6-16(7-10-18)23-22(24-25(31)33-15-34-38(24)36-23)17-8-11-19(20(13-17)41-3)26(40)32-14-27(28,29)30/h4-11,13,15H,12,14H2,1-3H3,(H,32,40)(H,35,39)(H2,31,33,34)/b5-4+
InChIKeyHUEMIANXVVTZFS-SNAWJCMRSA-N
XLogP3.40
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 171617519) is 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)nn3ncnc(N)c23)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HUEMIANXVVTZFS-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-37(2)12-4-5-21(39)35-18-9-6-16(7-10-18)23-22(24-25(31)33-15-34-38(24)36-23)17-8-11-19(20(13-17)41-3)26(40)32-14-27(28,29)30/h4-11,13,15H,12,14H2,1-3H3,(H,32,40)(H,35,39)(H2,31,33,34)/b5-4+.
What are the key properties of 4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 568.56 g/mol, XLogP of 3.40, 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-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 171617519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).