2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C21H26F3N9O5 — CID 134262603

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1nn(CCO)cc1NC(=O)c1ccc2cnc(N[C@@H]3CCCC[C@@H]3N)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N9O3.C2HF3O2/c20-12-3-1-2-4-13(12)24-19-22-9-11-5-6-15(28(11)26-19)18(31)23-14-10-27(7-8-29)25-16(14)17(21)30;3-2(4,5)1(6)7/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,31)(H,24,26);(H,6,7)/t12-,13+;/m0./s1
InChIKeyFDJPZKGPXRXNAA-JHEYCYPBSA-N
MW541.49 g/mol
LogP0.58
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262603) has the molecular formula C21H26F3N9O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262603
Molecular FormulaC21H26F3N9O5
Molecular Weight541.49 g/mol
Exact Mass541.20
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1nn(CCO)cc1NC(=O)c1ccc2cnc(N[C@@H]3CCCC[C@@H]3N)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N9O3.C2HF3O2/c20-12-3-1-2-4-13(12)24-19-22-9-11-5-6-15(28(11)26-19)18(31)23-14-10-27(7-8-29)25-16(14)17(21)30;3-2(4,5)1(6)7/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,31)(H,24,26);(H,6,7)/t12-,13+;/m0./s1
InChIKeyFDJPZKGPXRXNAA-JHEYCYPBSA-N
XLogP0.58
TPSA215.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541846
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-bromo-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541837
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515532
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196168
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
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541862

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134262603) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1nn(CCO)cc1NC(=O)c1ccc2cnc(N[C@@H]3CCCC[C@@H]3N)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FDJPZKGPXRXNAA-JHEYCYPBSA-N. The full InChI is InChI=1S/C19H25N9O3.C2HF3O2/c20-12-3-1-2-4-13(12)24-19-22-9-11-5-6-15(28(11)26-19)18(31)23-14-10-27(7-8-29)25-16(14)17(21)30;3-2(4,5)1(6)7/h5-6,9-10,12-13,29H,1-4,7-8,20H2,(H2,21,30)(H,23,31)(H,24,26);(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.49 g/mol, XLogP of 0.58, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).