4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C26H30F3N9O2 — CID 70910828

IUPAC4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCN(C)CCCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H30F3N9O2/c1-37(2)13-4-3-12-31-24(39)18-14-38-22(23(30)32-15-33-38)21(18)16-8-10-17(11-9-16)34-25(40)36-20-7-5-6-19(35-20)26(27,28)29/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,31,39)(H2,30,32,33)(H2,34,35,36,40)
InChIKeyINQLQCHHOOUMNC-UHFFFAOYSA-N
MW557.58 g/mol
LogP3.16
Rot. Bonds9

About 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 70910828) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID70910828
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC Name4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCN(C)CCCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H30F3N9O2/c1-37(2)13-4-3-12-31-24(39)18-14-38-22(23(30)32-15-33-38)21(18)16-8-10-17(11-9-16)34-25(40)36-20-7-5-6-19(35-20)26(27,28)29/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,31,39)(H2,30,32,33)(H2,34,35,36,40)
InChIKeyINQLQCHHOOUMNC-UHFFFAOYSA-N
XLogP3.16
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Related Compounds

4-amino-5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-methoxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 70993556
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
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 70993536
4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 70910843
4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89020297
1-[4-[4-amino-6-(1,3-oxazol-5-yl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 70993560
1-[4-[4-amino-6-(1-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 70993574
4-amino-1-tert-butyl-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-2H-pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 150057590
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 162604491
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
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 70910828) is 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CN(C)CCCCNC(=O)C1CN2N=CN=C(N)C2=C1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is INQLQCHHOOUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-37(2)13-4-3-12-31-24(39)18-14-38-22(23(30)32-15-33-38)21(18)16-8-10-17(11-9-16)34-25(40)36-20-7-5-6-19(35-20)26(27,28)29/h5-11,15,18H,3-4,12-14H2,1-2H3,(H,31,39)(H2,30,32,33)(H2,34,35,36,40).
What are the key properties of 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(dimethylamino)butyl]-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 70910828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).