2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C26H32F3N7O5 — CID 123874385

IUPAC2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7O3.C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);(H,6,7)/b15-10+;
InChIKeyPBCZTSMUYSWCGD-GYVLLFFHSA-N
MW579.58 g/mol
LogP2.82
Rot. Bonds7

About 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 123874385) has the molecular formula C26H32F3N7O5 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID123874385
Molecular FormulaC26H32F3N7O5
Molecular Weight579.58 g/mol
Exact Mass579.24
IUPAC Name2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7O3.C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);(H,6,7)/b15-10+;
InChIKeyPBCZTSMUYSWCGD-GYVLLFFHSA-N
XLogP2.82
TPSA158.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 123874385) is 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBCZTSMUYSWCGD-GYVLLFFHSA-N. The full InChI is InChI=1S/C24H31N7O3.C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);(H,6,7)/b15-10+;.
What are the key properties of 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123874385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).