4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid

C30H26F3N3O3 — CID 162658498

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)cc(C)c1C(=O)O
InChIInChI=1S/C30H26F3N3O3/c1-14-6-19(7-15(2)25(14)29(38)39)23-12-35-27-22(23)9-20(11-34-27)18-8-21-13-36(16(3)17-4-5-17)28(37)26(21)24(10-18)30(31,32)33/h6-12,16-17H,4-5,13H2,1-3H3,(H,34,35)(H,38,39)/t16-/m0/s1
InChIKeyCEVZJLUWJYZXMS-INIZCTEOSA-N
MW533.55 g/mol
LogP6.99
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]-2,6-dimethylbenzoic acid

4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid (PubChem CID 162658498) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid
PubChem CID162658498
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)cc(C)c1C(=O)O
InChIInChI=1S/C30H26F3N3O3/c1-14-6-19(7-15(2)25(14)29(38)39)23-12-35-27-22(23)9-20(11-34-27)18-8-21-13-36(16(3)17-4-5-17)28(37)26(21)24(10-18)30(31,32)33/h6-12,16-17H,4-5,13H2,1-3H3,(H,34,35)(H,38,39)/t16-/m0/s1
InChIKeyCEVZJLUWJYZXMS-INIZCTEOSA-N
XLogP6.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.99
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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid (CID 162658498) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic 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]-2,6-dimethylbenzoic acid is Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)cc(C)c1C(=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]-2,6-dimethylbenzoic acid?
The InChIKey is CEVZJLUWJYZXMS-INIZCTEOSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c1-14-6-19(7-15(2)25(14)29(38)39)23-12-35-27-22(23)9-20(11-34-27)18-8-21-13-36(16(3)17-4-5-17)28(37)26(21)24(10-18)30(31,32)33/h6-12,16-17H,4-5,13H2,1-3H3,(H,34,35)(H,38,39)/t16-/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]-2,6-dimethylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylbenzoic acid has a molecular weight of 533.55 g/mol, XLogP of 6.99, 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]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 162658498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).