4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid

C28H18ClF3N4O3 — CID 24772031

IUPAC4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cnn3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4Cl)cnc23)cc1
InChIInChI=1S/C28H18ClF3N4O3/c29-23-4-2-1-3-20(23)21-14-33-25-22(26(37)34-13-16-5-7-18(8-6-16)27(38)39)15-35-36(25)24(21)17-9-11-19(12-10-17)28(30,31)32/h1-12,14-15H,13H2,(H,34,37)(H,38,39)
InChIKeyFYGUMRZWJJPOMQ-UHFFFAOYSA-N
MW550.92 g/mol
LogP6.36
Rot. Bonds6

About 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 24772031) has the molecular formula C28H18ClF3N4O3 and a molecular weight of 550.92 g/mol. Its IUPAC name is 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID24772031
Molecular FormulaC28H18ClF3N4O3
Molecular Weight550.92 g/mol
Exact Mass550.10
IUPAC Name4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cnn3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4Cl)cnc23)cc1
InChIInChI=1S/C28H18ClF3N4O3/c29-23-4-2-1-3-20(23)21-14-33-25-22(26(37)34-13-16-5-7-18(8-6-16)27(38)39)15-35-36(25)24(21)17-9-11-19(12-10-17)28(30,31)32/h1-12,14-15H,13H2,(H,34,37)(H,38,39)
InChIKeyFYGUMRZWJJPOMQ-UHFFFAOYSA-N
XLogP6.36
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 155402746
N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 16722826
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520
6-(2-chlorophenyl)-2-(hydroxymethyl)-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67273277
7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358868
6-(2-chlorophenyl)-2-methyl-3-pyrrolidin-1-ylsulfonyl-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 68915861
6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24772218
N-[(4-fluorophenyl)methyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24716902
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 24612508
6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87716997

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid (CID 24772031) is 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cnn3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4Cl)cnc23)cc1.
What is the InChIKey of 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FYGUMRZWJJPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O3/c29-23-4-2-1-3-20(23)21-14-33-25-22(26(37)34-13-16-5-7-18(8-6-16)27(38)39)15-35-36(25)24(21)17-9-11-19(12-10-17)28(30,31)32/h1-12,14-15H,13H2,(H,34,37)(H,38,39).
What are the key properties of 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 550.92 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24772031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).