N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C19H18BrF3N6O3S — CID 134263702

IUPACN-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cscc1Br)c1ccc2cnc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6OS.C2HF3O2/c18-13-8-26-9-14(13)21-16(25)15-4-3-12-6-20-17(22-24(12)15)23-7-10-1-2-11(23)5-19-10;3-2(4,5)1(6)7/h3-4,6,8-11,19H,1-2,5,7H2,(H,21,25);(H,6,7)
InChIKeyVVLUARMERWUNTN-UHFFFAOYSA-N
MW547.36 g/mol
LogP3.38
Rot. Bonds3

About N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263702) has the molecular formula C19H18BrF3N6O3S and a molecular weight of 547.36 g/mol. Its IUPAC name is N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263702
Molecular FormulaC19H18BrF3N6O3S
Molecular Weight547.36 g/mol
Exact Mass546.03
IUPAC NameN-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cscc1Br)c1ccc2cnc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6OS.C2HF3O2/c18-13-8-26-9-14(13)21-16(25)15-4-3-12-6-20-17(22-24(12)15)23-7-10-1-2-11(23)5-19-10;3-2(4,5)1(6)7/h3-4,6,8-11,19H,1-2,5,7H2,(H,21,25);(H,6,7)
InChIKeyVVLUARMERWUNTN-UHFFFAOYSA-N
XLogP3.38
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286
N-(3-bromo-1-methylpyrazol-4-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541820
N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262286
N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
CID 145153372
2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263144
2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
CID 134277938
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672

Frequently Asked Questions

What is the IUPAC name of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263702) is N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cscc1Br)c1ccc2cnc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VVLUARMERWUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6OS.C2HF3O2/c18-13-8-26-9-14(13)21-16(25)15-4-3-12-6-20-17(22-24(12)15)23-7-10-1-2-11(23)5-19-10;3-2(4,5)1(6)7/h3-4,6,8-11,19H,1-2,5,7H2,(H,21,25);(H,6,7).
What are the key properties of N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).