(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid

C28H23F4N5O2 — CID 66964539

IUPAC(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESCC(c1cccc(F)c1)[C@@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12
InChIInChI=1S/C28H23F4N5O2/c1-17(19-4-3-5-21(29)14-19)27(2,26(38)39)23-10-11-34-25-24(18-6-8-20(9-7-18)28(30,31)32)22(35-37(23)25)15-36-13-12-33-16-36/h3-14,16-17H,15H2,1-2H3,(H,38,39)/t17?,27-/m1/s1
InChIKeyCEXDYWBYRXVCSD-ICRYVCAISA-N
MW537.52 g/mol
LogP5.95
Rot. Bonds7

About (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid

(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid (PubChem CID 66964539) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid
PubChem CID66964539
Molecular FormulaC28H23F4N5O2
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC Name(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESCC(c1cccc(F)c1)[C@@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12
InChIInChI=1S/C28H23F4N5O2/c1-17(19-4-3-5-21(29)14-19)27(2,26(38)39)23-10-11-34-25-24(18-6-8-20(9-7-18)28(30,31)32)22(35-37(23)25)15-36-13-12-33-16-36/h3-14,16-17H,15H2,1-2H3,(H,38,39)/t17?,27-/m1/s1
InChIKeyCEXDYWBYRXVCSD-ICRYVCAISA-N
XLogP5.95
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
ethyl (3R)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720405
(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidine-3-carboxylic acid
CID 145979083
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-b]pyridazin-3-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565791
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
CID 66963587
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
2-[1-[2-[(2-Benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71226159
US10030027, Example 22A
CID 129242619
US10030027, Example 118A
CID 129242631

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid (CID 66964539) is (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid is CC(c1cccc(F)c1)[C@@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12.
What is the InChIKey of (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The InChIKey is CEXDYWBYRXVCSD-ICRYVCAISA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-17(19-4-3-5-21(29)14-19)27(2,26(38)39)23-10-11-34-25-24(18-6-8-20(9-7-18)28(30,31)32)22(35-37(23)25)15-36-13-12-33-16-36/h3-14,16-17H,15H2,1-2H3,(H,38,39)/t17?,27-/m1/s1.
What are the key properties of (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
(2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid has a molecular weight of 537.52 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 66964539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).