2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C21H20BrF3N4O2 — CID 46945346

IUPAC2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C21H20BrF3N4O2/c22-17-18(13-3-1-11(2-4-13)9-16(30)31)28-20-15(10-27-29(20)19(17)26)12-5-7-14(8-6-12)21(23,24)25/h5-8,10-11,13H,1-4,9,26H2,(H,30,31)
InChIKeyKPVTWACRZHMHGW-UHFFFAOYSA-N
MW497.32 g/mol
LogP5.51
Rot. Bonds4

About 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 46945346) has the molecular formula C21H20BrF3N4O2 and a molecular weight of 497.32 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID46945346
Molecular FormulaC21H20BrF3N4O2
Molecular Weight497.32 g/mol
Exact Mass496.07
IUPAC Name2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C21H20BrF3N4O2/c22-17-18(13-3-1-11(2-4-13)9-16(30)31)28-20-15(10-27-29(20)19(17)26)12-5-7-14(8-6-12)21(23,24)25/h5-8,10-11,13H,1-4,9,26H2,(H,30,31)
InChIKeyKPVTWACRZHMHGW-UHFFFAOYSA-N
XLogP5.51
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.32
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
2-Amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid
CID 45488806
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
CID 70688067
3-(5,7-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 7061863
3-[4-[7-[(4-Fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]propanoic acid
CID 126473197
3-[4-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 126475869
4-[4-[3-Ethyl-4-[(4-fluorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]cyclohexane-1-carboxylic acid
CID 178294321
2-[4-[3-Ethyl-4-[(4-fluorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetic acid
CID 178295322
3-[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
CID 21066046
4-[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
CID 21066311
4-[[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
CID 21066316
5-[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
CID 21066406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 46945346) is 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is KPVTWACRZHMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2/c22-17-18(13-3-1-11(2-4-13)9-16(30)31)28-20-15(10-27-29(20)19(17)26)12-5-7-14(8-6-12)21(23,24)25/h5-8,10-11,13H,1-4,9,26H2,(H,30,31).
What are the key properties of 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 497.32 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 46945346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).