N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide

C22H17F3N6O3 — CID 58314399

IUPACN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4ccccc4C(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)15-4-2-1-3-14(15)21(34)29-16-9-17(27-13-5-6-13)31-19(28-16)12(10-26-31)7-11-8-18(32)30-20(11)33/h1-4,7,9-10,13,27H,5-6,8H2,(H,28,29,34)(H,30,32,33)/b11-7+
InChIKeyVSXQMJZQTBGDEG-YRNVUSSQSA-N
MW470.41 g/mol
LogP3.00
Rot. Bonds5

About N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 58314399) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide
PubChem CID58314399
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4ccccc4C(F)(F)F)nc23)C(=O)N1
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)15-4-2-1-3-14(15)21(34)29-16-9-17(27-13-5-6-13)31-19(28-16)12(10-26-31)7-11-8-18(32)30-20(11)33/h1-4,7,9-10,13,27H,5-6,8H2,(H,28,29,34)(H,30,32,33)/b11-7+
InChIKeyVSXQMJZQTBGDEG-YRNVUSSQSA-N
XLogP3.00
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 11576569
CID 11576569
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895724
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 118724198
6-cyclopropyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9269197
N-cyclopropyl-4-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25061132
3-(2-acetamido-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-methylbenzamide
CID 25129024
3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 68747418
3-cyclopentyl-N-[3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 68753268
4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 71625408
4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176105

Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide (CID 58314399) is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4ccccc4C(F)(F)F)nc23)C(=O)N1.
What is the InChIKey of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is VSXQMJZQTBGDEG-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c23-22(24,25)15-4-2-1-3-14(15)21(34)29-16-9-17(27-13-5-6-13)31-19(28-16)12(10-26-31)7-11-8-18(32)30-20(11)33/h1-4,7,9-10,13,27H,5-6,8H2,(H,28,29,34)(H,30,32,33)/b11-7+.
What are the key properties of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide?
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 470.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58314399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).