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

C28H23F4N5O2 — CID 66964538

IUPACmethyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12
InChIInChI=1S/C28H23F4N5O2/c1-27(26(38)39-2,15-18-4-3-5-21(29)14-18)23-10-11-34-25-24(19-6-8-20(9-7-19)28(30,31)32)22(35-37(23)25)16-36-13-12-33-17-36/h3-14,17H,15-16H2,1-2H3/t27-/m1/s1
InChIKeyDXQIGLIJTKFGSJ-HHHXNRCGSA-N
MW537.52 g/mol
LogP5.47
Rot. Bonds7

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

methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate (PubChem CID 66964538) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
PubChem CID66964538
Molecular FormulaC28H23F4N5O2
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC Namemethyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12
InChIInChI=1S/C28H23F4N5O2/c1-27(26(38)39-2,15-18-4-3-5-21(29)14-18)23-10-11-34-25-24(19-6-8-20(9-7-19)28(30,31)32)22(35-37(23)25)16-36-13-12-33-17-36/h3-14,17H,15-16H2,1-2H3/t27-/m1/s1
InChIKeyDXQIGLIJTKFGSJ-HHHXNRCGSA-N
XLogP5.47
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate (CID 66964538) is methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate is COC(=O)[C@](C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(Cn3ccnc3)nn12.
What is the InChIKey of methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
The InChIKey is DXQIGLIJTKFGSJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-27(26(38)39-2,15-18-4-3-5-21(29)14-18)23-10-11-34-25-24(19-6-8-20(9-7-19)28(30,31)32)22(35-37(23)25)16-36-13-12-33-17-36/h3-14,17H,15-16H2,1-2H3/t27-/m1/s1.
What are the key properties of methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate?
methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate has a molecular weight of 537.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3-fluorophenyl)-2-[2-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate is sourced from PubChem (CID 66964538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).