4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C28H30F4N8O3 — CID 70993541

IUPAC4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNC1=NC=NN2CC(C(=O)NCCCN3CCOCC3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)=C12
InChIInChI=1S/C28H30F4N8O3/c29-21-7-4-18(28(30,31)32)14-22(21)38-27(42)37-19-5-2-17(3-6-19)23-20(15-40-24(23)25(33)35-16-36-40)26(41)34-8-1-9-39-10-12-43-13-11-39/h2-7,14,16,20H,1,8-13,15H2,(H,34,41)(H2,33,35,36)(H2,37,38,42)
InChIKeyZFFQMPXMIGVLGE-UHFFFAOYSA-N
MW602.59 g/mol
LogP3.28
Rot. Bonds8

About 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 70993541) has the molecular formula C28H30F4N8O3 and a molecular weight of 602.59 g/mol. Its IUPAC name is 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID70993541
Molecular FormulaC28H30F4N8O3
Molecular Weight602.59 g/mol
Exact Mass602.24
IUPAC Name4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNC1=NC=NN2CC(C(=O)NCCCN3CCOCC3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)=C12
InChIInChI=1S/C28H30F4N8O3/c29-21-7-4-18(28(30,31)32)14-22(21)38-27(42)37-19-5-2-17(3-6-19)23-20(15-40-24(23)25(33)35-16-36-40)26(41)34-8-1-9-39-10-12-43-13-11-39/h2-7,14,16,20H,1,8-13,15H2,(H,34,41)(H2,33,35,36)(H2,37,38,42)
InChIKeyZFFQMPXMIGVLGE-UHFFFAOYSA-N
XLogP3.28
TPSA136.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 70993541) is 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is NC1=NC=NN2CC(C(=O)NCCCN3CCOCC3)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)=C12.
What is the InChIKey of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is ZFFQMPXMIGVLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O3/c29-21-7-4-18(28(30,31)32)14-22(21)38-27(42)37-19-5-2-17(3-6-19)23-20(15-40-24(23)25(33)35-16-36-40)26(41)34-8-1-9-39-10-12-43-13-11-39/h2-7,14,16,20H,1,8-13,15H2,(H,34,41)(H2,33,35,36)(H2,37,38,42).
What are the key properties of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 602.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 70993541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).