4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C21H16F4N6O3 — CID 70993536

IUPAC4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNC1=NC=NN2CC(C(=O)O)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)=C12
InChIInChI=1S/C21H16F4N6O3/c22-14-6-3-11(21(23,24)25)7-15(14)30-20(34)29-12-4-1-10(2-5-12)16-13(19(32)33)8-31-17(16)18(26)27-9-28-31/h1-7,9,13H,8H2,(H,32,33)(H2,26,27,28)(H2,29,30,34)
InChIKeyILPDFIYVXCHNKA-UHFFFAOYSA-N
MW476.39 g/mol
LogP3.53
Rot. Bonds4

About 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 70993536) has the molecular formula C21H16F4N6O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID70993536
Molecular FormulaC21H16F4N6O3
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESNC1=NC=NN2CC(C(=O)O)C(c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)=C12
InChIInChI=1S/C21H16F4N6O3/c22-14-6-3-11(21(23,24)25)7-15(14)30-20(34)29-12-4-1-10(2-5-12)16-13(19(32)33)8-31-17(16)18(26)27-9-28-31/h1-7,9,13H,8H2,(H,32,33)(H2,26,27,28)(H2,29,30,34)
InChIKeyILPDFIYVXCHNKA-UHFFFAOYSA-N
XLogP3.53
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89020297
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
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
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 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) is 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is NC1=NC=NN2CC(C(=O)O)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]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is ILPDFIYVXCHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3/c22-14-6-3-11(21(23,24)25)7-15(14)30-20(34)29-12-4-1-10(2-5-12)16-13(19(32)33)8-31-17(16)18(26)27-9-28-31/h1-7,9,13H,8H2,(H,32,33)(H2,26,27,28)(H2,29,30,34).
What are the key properties of 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 70993536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).