4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid

C29H24F3N3O3 — CID 162644665

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)ccc1C(=O)O
InChIInChI=1S/C29H24F3N3O3/c1-14-7-17(5-6-21(14)28(37)38)23-12-34-26-22(23)9-19(11-33-26)18-8-20-13-35(15(2)16-3-4-16)27(36)25(20)24(10-18)29(30,31)32/h5-12,15-16H,3-4,13H2,1-2H3,(H,33,34)(H,37,38)/t15-/m0/s1
InChIKeyFFZZOMBYEOOUPZ-HNNXBMFYSA-N
MW519.52 g/mol
LogP6.68
Rot. Bonds5

About 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid

4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 162644665) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID162644665
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)ccc1C(=O)O
InChIInChI=1S/C29H24F3N3O3/c1-14-7-17(5-6-21(14)28(37)38)23-12-34-26-22(23)9-19(11-33-26)18-8-20-13-35(15(2)16-3-4-16)27(36)25(20)24(10-18)29(30,31)32/h5-12,15-16H,3-4,13H2,1-2H3,(H,33,34)(H,37,38)/t15-/m0/s1
InChIKeyFFZZOMBYEOOUPZ-HNNXBMFYSA-N
XLogP6.68
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid (CID 162644665) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is FFZZOMBYEOOUPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-14-7-17(5-6-21(14)28(37)38)23-12-34-26-22(23)9-19(11-33-26)18-8-20-13-35(15(2)16-3-4-16)27(36)25(20)24(10-18)29(30,31)32/h5-12,15-16H,3-4,13H2,1-2H3,(H,33,34)(H,37,38)/t15-/m0/s1.
What are the key properties of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 519.52 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162644665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).