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

C25H21F4N3O3 — CID 66964497

IUPAC(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-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(CO)nn12
InChIInChI=1S/C25H21F4N3O3/c1-14(16-4-3-5-18(26)12-16)24(2,23(34)35)20-10-11-30-22-21(19(13-33)31-32(20)22)15-6-8-17(9-7-15)25(27,28)29/h3-12,14,33H,13H2,1-2H3,(H,34,35)/t14?,24-/m1/s1
InChIKeySHWURSOBPQVMDK-PYFQUHSISA-N
MW487.45 g/mol
LogP5.19
Rot. Bonds6

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

(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid (PubChem CID 66964497) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid
PubChem CID66964497
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-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(CO)nn12
InChIInChI=1S/C25H21F4N3O3/c1-14(16-4-3-5-18(26)12-16)24(2,23(34)35)20-10-11-30-22-21(19(13-33)31-32(20)22)15-6-8-17(9-7-15)25(27,28)29/h3-12,14,33H,13H2,1-2H3,(H,34,35)/t14?,24-/m1/s1
InChIKeySHWURSOBPQVMDK-PYFQUHSISA-N
XLogP5.19
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid (CID 66964497) is (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-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(CO)nn12.
What is the InChIKey of (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
The InChIKey is SHWURSOBPQVMDK-PYFQUHSISA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-14(16-4-3-5-18(26)12-16)24(2,23(34)35)20-10-11-30-22-21(19(13-33)31-32(20)22)15-6-8-17(9-7-15)25(27,28)29/h3-12,14,33H,13H2,1-2H3,(H,34,35)/t14?,24-/m1/s1.
What are the key properties of (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid?
(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid has a molecular weight of 487.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 66964497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).