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

C25H25F3N8O2 — CID 162604491

IUPAC4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)n3)cc2)c2c(N)ncnn12
InChIInChI=1S/C25H25F3N8O2/c1-24(2,3)12-30-22(37)17-11-16(20-21(29)31-13-32-36(17)20)14-7-9-15(10-8-14)33-23(38)35-19-6-4-5-18(34-19)25(26,27)28/h4-11,13H,12H2,1-3H3,(H,30,37)(H2,29,31,32)(H2,33,34,35,38)
InChIKeyUHOZGYCLMUZUFR-UHFFFAOYSA-N
MW526.52 g/mol
LogP4.81
Rot. Bonds5

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

4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 162604491) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID162604491
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)n3)cc2)c2c(N)ncnn12
InChIInChI=1S/C25H25F3N8O2/c1-24(2,3)12-30-22(37)17-11-16(20-21(29)31-13-32-36(17)20)14-7-9-15(10-8-14)33-23(38)35-19-6-4-5-18(34-19)25(26,27)28/h4-11,13H,12H2,1-3H3,(H,30,37)(H2,29,31,32)(H2,33,34,35,38)
InChIKeyUHOZGYCLMUZUFR-UHFFFAOYSA-N
XLogP4.81
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 59231993
1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 59232186
1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
CID 59232079
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
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
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-(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-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 150607583
ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 69327329
1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 174524958
1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 87065257

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 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) is 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is CC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)n3)cc2)c2c(N)ncnn12.
What is the InChIKey of 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is UHOZGYCLMUZUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-24(2,3)12-30-22(37)17-11-16(20-21(29)31-13-32-36(17)20)14-7-9-15(10-8-14)33-23(38)35-19-6-4-5-18(34-19)25(26,27)28/h4-11,13H,12H2,1-3H3,(H,30,37)(H2,29,31,32)(H2,33,34,35,38).
What are the key properties of 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 162604491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).