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

C23H18F5N7O2 — CID 90392175

IUPAC4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNc1ncnn2cc(C(=O)NCCF)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C23H18F5N7O2/c24-7-8-30-21(36)15-10-35-19(20(29)31-11-32-35)18(15)12-1-4-14(5-2-12)33-22(37)34-17-9-13(23(26,27)28)3-6-16(17)25/h1-6,9-11H,7-8H2,(H,30,36)(H2,29,31,32)(H2,33,34,37)
InChIKeyKKWWQEOQNHJBMA-UHFFFAOYSA-N
MW519.43 g/mol
LogP4.48
Rot. Bonds6

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

4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 90392175) has the molecular formula C23H18F5N7O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID90392175
Molecular FormulaC23H18F5N7O2
Molecular Weight519.43 g/mol
Exact Mass519.14
IUPAC Name4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNc1ncnn2cc(C(=O)NCCF)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C23H18F5N7O2/c24-7-8-30-21(36)15-10-35-19(20(29)31-11-32-35)18(15)12-1-4-14(5-2-12)33-22(37)34-17-9-13(23(26,27)28)3-6-16(17)25/h1-6,9-11H,7-8H2,(H,30,36)(H2,29,31,32)(H2,33,34,37)
InChIKeyKKWWQEOQNHJBMA-UHFFFAOYSA-N
XLogP4.48
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89334210
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 69387843
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87086915
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-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163885531
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
CID 174511006
1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 163552749
1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058182
1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69403286

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 90392175) is 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Nc1ncnn2cc(C(=O)NCCF)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is KKWWQEOQNHJBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N7O2/c24-7-8-30-21(36)15-10-35-19(20(29)31-11-32-35)18(15)12-1-4-14(5-2-12)33-22(37)34-17-9-13(23(26,27)28)3-6-16(17)25/h1-6,9-11H,7-8H2,(H,30,36)(H2,29,31,32)(H2,33,34,37).
What are the key properties of 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 90392175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).