1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid

C35H33F6N7O3 — CID 87169381

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(C(F)(F)F)n1.Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N6O.C12H14F3NO2/c1-31-11-16(20-21(27)28-12-29-22(20)31)13-5-6-17-14(9-13)7-8-32(17)19(33)10-15-3-2-4-18(30-15)23(24,25)26;1-11(2,3)9(10(17)18)7-5-4-6-8(16-7)12(13,14)15/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29);4-6,9H,1-3H3,(H,17,18)
InChIKeyUFGLEHJUBNCKCH-UHFFFAOYSA-N
MW713.68 g/mol
LogP7.08
Rot. Bonds5

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid (PubChem CID 87169381) has the molecular formula C35H33F6N7O3 and a molecular weight of 713.68 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid
PubChem CID87169381
Molecular FormulaC35H33F6N7O3
Molecular Weight713.68 g/mol
Exact Mass713.25
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(C(F)(F)F)n1.Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N6O.C12H14F3NO2/c1-31-11-16(20-21(27)28-12-29-22(20)31)13-5-6-17-14(9-13)7-8-32(17)19(33)10-15-3-2-4-18(30-15)23(24,25)26;1-11(2,3)9(10(17)18)7-5-4-6-8(16-7)12(13,14)15/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29);4-6,9H,1-3H3,(H,17,18)
InChIKeyUFGLEHJUBNCKCH-UHFFFAOYSA-N
XLogP7.08
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid (CID 87169381) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid is CC(C)(C)C(C(=O)O)c1cccc(C(F)(F)F)n1.Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid?
The InChIKey is UFGLEHJUBNCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O.C12H14F3NO2/c1-31-11-16(20-21(27)28-12-29-22(20)31)13-5-6-17-14(9-13)7-8-32(17)19(33)10-15-3-2-4-18(30-15)23(24,25)26;1-11(2,3)9(10(17)18)7-5-4-6-8(16-7)12(13,14)15/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29);4-6,9H,1-3H3,(H,17,18).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid has a molecular weight of 713.68 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid is sourced from PubChem (CID 87169381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).