3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide

C21H21F3N4O — CID 68747418

IUPAC3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESO=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)16-9-7-15(8-10-16)18-19(27-28-13-3-12-25-20(18)28)26-17(29)11-6-14-4-1-2-5-14/h3,7-10,12-14H,1-2,4-6,11H2,(H,26,27,29)
InChIKeyXCNDMSWDIUQYLG-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.32
Rot. Bonds5

About 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide

3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide (PubChem CID 68747418) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide
PubChem CID68747418
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESO=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)16-9-7-15(8-10-16)18-19(27-28-13-3-12-25-20(18)28)26-17(29)11-6-14-4-1-2-5-14/h3,7-10,12-14H,1-2,4-6,11H2,(H,26,27,29)
InChIKeyXCNDMSWDIUQYLG-UHFFFAOYSA-N
XLogP5.32
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11576569
CID 11576569
6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
B-Raf IN 1
CID 24884503
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
N-(4-sec-butylphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2946351
N-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}cyclopentanecarboxamide
CID 6539537
N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]butanamide
CID 6539544
Phenylalanine derived inhibitor, 5
CID 23647693
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 22
CID 91895715
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{[1,2,4]triazolo[1,5-a]pyridin-7-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895716
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide (CID 68747418) is 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide is O=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide?
The InChIKey is XCNDMSWDIUQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)16-9-7-15(8-10-16)18-19(27-28-13-3-12-25-20(18)28)26-17(29)11-6-14-4-1-2-5-14/h3,7-10,12-14H,1-2,4-6,11H2,(H,26,27,29).
What are the key properties of 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide?
3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide has a molecular weight of 402.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 68747418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).