2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H23F4N7O — CID 162545812

IUPAC2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C/C(=C\C=C(/C)F)NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2ccc3c(N)ncnn23)cc1
InChIInChI=1S/C27H23F4N7O/c1-3-20(9-4-16(2)28)37-26(39)21-12-19(27(29,30)31)14-34-25(21)33-13-17-5-7-18(8-6-17)22-10-11-23-24(32)35-15-36-38(22)23/h3-12,14-15H,1,13H2,2H3,(H,33,34)(H,37,39)(H2,32,35,36)/b16-4+,20-9+
InChIKeyJQCUNTYZCGSMCL-PPABPEAUSA-N
MW537.52 g/mol
LogP5.68
Rot. Bonds8

About 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 162545812) has the molecular formula C27H23F4N7O and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID162545812
Molecular FormulaC27H23F4N7O
Molecular Weight537.52 g/mol
Exact Mass537.19
IUPAC Name2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C/C(=C\C=C(/C)F)NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2ccc3c(N)ncnn23)cc1
InChIInChI=1S/C27H23F4N7O/c1-3-20(9-4-16(2)28)37-26(39)21-12-19(27(29,30)31)14-34-25(21)33-13-17-5-7-18(8-6-17)22-10-11-23-24(32)35-15-36-38(22)23/h3-12,14-15H,1,13H2,2H3,(H,33,34)(H,37,39)(H2,32,35,36)/b16-4+,20-9+
InChIKeyJQCUNTYZCGSMCL-PPABPEAUSA-N
XLogP5.68
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 162545812) is 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is C=C/C(=C\C=C(/C)F)NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2ccc3c(N)ncnn23)cc1.
What is the InChIKey of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is JQCUNTYZCGSMCL-PPABPEAUSA-N. The full InChI is InChI=1S/C27H23F4N7O/c1-3-20(9-4-16(2)28)37-26(39)21-12-19(27(29,30)31)14-34-25(21)33-13-17-5-7-18(8-6-17)22-10-11-23-24(32)35-15-36-38(22)23/h3-12,14-15H,1,13H2,2H3,(H,33,34)(H,37,39)(H2,32,35,36)/b16-4+,20-9+.
What are the key properties of 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methylamino]-N-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 162545812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).