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

C29H24F3N3O3 — CID 162647514

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H24F3N3O3/c1-14-7-18(8-20-13-35(27(36)25(14)20)15(2)16-3-4-16)19-9-22-23(12-34-26(22)33-11-19)17-5-6-21(28(37)38)24(10-17)29(30,31)32/h5-12,15-16H,3-4,13H2,1-2H3,(H,33,34)(H,37,38)/t15-/m0/s1
InChIKeyXLDPNIWFGJCOTN-HNNXBMFYSA-N
MW519.52 g/mol
LogP6.68
Rot. Bonds5

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

4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 162647514) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID162647514
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H24F3N3O3/c1-14-7-18(8-20-13-35(27(36)25(14)20)15(2)16-3-4-16)19-9-22-23(12-34-26(22)33-11-19)17-5-6-21(28(37)38)24(10-17)29(30,31)32/h5-12,15-16H,3-4,13H2,1-2H3,(H,33,34)(H,37,38)/t15-/m0/s1
InChIKeyXLDPNIWFGJCOTN-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]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid (CID 162647514) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is XLDPNIWFGJCOTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-14-7-18(8-20-13-35(27(36)25(14)20)15(2)16-3-4-16)19-9-22-23(12-34-26(22)33-11-19)17-5-6-21(28(37)38)24(10-17)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]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic 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]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 162647514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).