4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C26H27F3N8O3 — CID 143155939

IUPAC4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCOCCCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H27F3N8O3/c1-2-12-40-13-4-11-31-24(38)18-14-37-22(23(30)32-15-33-37)21(18)16-7-9-17(10-8-16)34-25(39)36-20-6-3-5-19(35-20)26(27,28)29/h3,5-10,14-15H,2,4,11-13H2,1H3,(H,31,38)(H2,30,32,33)(H2,34,35,36,39)
InChIKeyVDHACVGVUSDXAM-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.58
Rot. Bonds10

About 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 143155939) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID143155939
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCOCCCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H27F3N8O3/c1-2-12-40-13-4-11-31-24(38)18-14-37-22(23(30)32-15-33-37)21(18)16-7-9-17(10-8-16)34-25(39)36-20-6-3-5-19(35-20)26(27,28)29/h3,5-10,14-15H,2,4,11-13H2,1H3,(H,31,38)(H2,30,32,33)(H2,34,35,36,39)
InChIKeyVDHACVGVUSDXAM-UHFFFAOYSA-N
XLogP4.58
TPSA148.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.58
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-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 143155939) is 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCCOCCCNC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is VDHACVGVUSDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-2-12-40-13-4-11-31-24(38)18-14-37-22(23(30)32-15-33-37)21(18)16-7-9-17(10-8-16)34-25(39)36-20-6-3-5-19(35-20)26(27,28)29/h3,5-10,14-15H,2,4,11-13H2,1H3,(H,31,38)(H2,30,32,33)(H2,34,35,36,39).
What are the key properties of 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 143155939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).