4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H32F3N7O7 — CID 172879406

IUPAC4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncc(-c2cnn(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1Oc1ccc2c(c1)CCN2C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N7O7/c41-40(42,43)26-4-1-3-22(15-26)16-34(52)49-12-11-23-17-27(7-8-29(23)49)57-32-18-24(19-45-36(32)44)25-20-46-48(21-25)13-14-56-31-6-2-5-28-35(31)39(55)50(38(28)54)30-9-10-33(51)47-37(30)53/h1-8,15,17-21,30H,9-14,16H2,(H2,44,45)(H,47,51,53)
InChIKeyMWTCDIJVNDJIQH-UHFFFAOYSA-N
MW779.73 g/mol
LogP4.95
Rot. Bonds10

About 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172879406) has the molecular formula C40H32F3N7O7 and a molecular weight of 779.73 g/mol. Its IUPAC name is 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID172879406
Molecular FormulaC40H32F3N7O7
Molecular Weight779.73 g/mol
Exact Mass779.23
IUPAC Name4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncc(-c2cnn(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1Oc1ccc2c(c1)CCN2C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N7O7/c41-40(42,43)26-4-1-3-22(15-26)16-34(52)49-12-11-23-17-27(7-8-29(23)49)57-32-18-24(19-45-36(32)44)25-20-46-48(21-25)13-14-56-31-6-2-5-28-35(31)39(55)50(38(28)54)30-9-10-33(51)47-37(30)53/h1-8,15,17-21,30H,9-14,16H2,(H2,44,45)(H,47,51,53)
InChIKeyMWTCDIJVNDJIQH-UHFFFAOYSA-N
XLogP4.95
TPSA179.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.73
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172879406) is 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncc(-c2cnn(CCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1Oc1ccc2c(c1)CCN2C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MWTCDIJVNDJIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N7O7/c41-40(42,43)26-4-1-3-22(15-26)16-34(52)49-12-11-23-17-27(7-8-29(23)49)57-32-18-24(19-45-36(32)44)25-20-46-48(21-25)13-14-56-31-6-2-5-28-35(31)39(55)50(38(28)54)30-9-10-33(51)47-37(30)53/h1-8,15,17-21,30H,9-14,16H2,(H2,44,45)(H,47,51,53).
What are the key properties of 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 779.73 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172879406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).