N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N7O3 — CID 134263612

IUPACN-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1NC(=O)c1ccc2cnc(N3CCNCC4(CC4)C3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O.C2HF3O2/c22-11-15-3-1-2-4-17(15)25-19(29)18-6-5-16-12-24-20(26-28(16)18)27-10-9-23-13-21(14-27)7-8-21;3-2(4,5)1(6)7/h1-6,12,23H,7-10,13-14H2,(H,25,29);(H,6,7)
InChIKeyQRDCTBDBIBVTGX-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.68
Rot. Bonds3

About N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263612) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263612
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC NameN-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1NC(=O)c1ccc2cnc(N3CCNCC4(CC4)C3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O.C2HF3O2/c22-11-15-3-1-2-4-17(15)25-19(29)18-6-5-16-12-24-20(26-28(16)18)27-10-9-23-13-21(14-27)7-8-21;3-2(4,5)1(6)7/h1-6,12,23H,7-10,13-14H2,(H,25,29);(H,6,7)
InChIKeyQRDCTBDBIBVTGX-UHFFFAOYSA-N
XLogP2.68
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(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-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
N-(2-cyanophenyl)-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146274100
2-(2-aminopiperidin-1-yl)-N-(2-cyanophenyl)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146271679
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
N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515137
N-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755
N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 145153432

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263612) is N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccccc1NC(=O)c1ccc2cnc(N3CCNCC4(CC4)C3)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QRDCTBDBIBVTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.C2HF3O2/c22-11-15-3-1-2-4-17(15)25-19(29)18-6-5-16-12-24-20(26-28(16)18)27-10-9-23-13-21(14-27)7-8-21;3-2(4,5)1(6)7/h1-6,12,23H,7-10,13-14H2,(H,25,29);(H,6,7).
What are the key properties of N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).