3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid

C21H23F2N3O2 — CID 172609370

IUPAC3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
SMILESCC(C)(C)c1cc(-c2cc3cc(C(F)(F)C(C)(C)C(=O)O)ccc3[nH]2)ncn1
InChIInChI=1S/C21H23F2N3O2/c1-19(2,3)17-10-15(24-11-25-17)16-9-12-8-13(6-7-14(12)26-16)21(22,23)20(4,5)18(27)28/h6-11,26H,1-5H3,(H,27,28)
InChIKeyGXMVPEBFZNWJFC-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.12
Rot. Bonds4

About 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid

3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid (PubChem CID 172609370) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
PubChem CID172609370
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
SMILESCC(C)(C)c1cc(-c2cc3cc(C(F)(F)C(C)(C)C(=O)O)ccc3[nH]2)ncn1
InChIInChI=1S/C21H23F2N3O2/c1-19(2,3)17-10-15(24-11-25-17)16-9-12-8-13(6-7-14(12)26-16)21(22,23)20(4,5)18(27)28/h6-11,26H,1-5H3,(H,27,28)
InChIKeyGXMVPEBFZNWJFC-UHFFFAOYSA-N
XLogP5.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid (CID 172609370) is 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid is CC(C)(C)c1cc(-c2cc3cc(C(F)(F)C(C)(C)C(=O)O)ccc3[nH]2)ncn1.
What is the InChIKey of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid?
The InChIKey is GXMVPEBFZNWJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-19(2,3)17-10-15(24-11-25-17)16-9-12-8-13(6-7-14(12)26-16)21(22,23)20(4,5)18(27)28/h6-11,26H,1-5H3,(H,27,28).
What are the key properties of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid?
3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid has a molecular weight of 387.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid is sourced from PubChem (CID 172609370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).