3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

C27H22F2N4O2 — CID 90700125

IUPAC3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESO=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(-n2cccc2)cc1)Nc1ccc(F)cn1
InChIInChI=1S/C27H22F2N4O2/c28-19-8-12-24(30-16-19)31-25(34)13-11-23-26-21(4-3-5-22(26)29)27(35)33(23)17-18-6-9-20(10-7-18)32-14-1-2-15-32/h1-10,12,14-16,35H,11,13,17H2,(H,30,31,34)
InChIKeyWTJSSUDORKVKBG-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.43
Rot. Bonds7

About 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide

3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 90700125) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
PubChem CID90700125
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
SMILESO=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(-n2cccc2)cc1)Nc1ccc(F)cn1
InChIInChI=1S/C27H22F2N4O2/c28-19-8-12-24(30-16-19)31-25(34)13-11-23-26-21(4-3-5-22(26)29)27(35)33(23)17-18-6-9-20(10-7-18)32-14-1-2-15-32/h1-10,12,14-16,35H,11,13,17H2,(H,30,31,34)
InChIKeyWTJSSUDORKVKBG-UHFFFAOYSA-N
XLogP5.43
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The IUPAC name of 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 90700125) is 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The canonical SMILES for 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is O=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(-n2cccc2)cc1)Nc1ccc(F)cn1.
What is the InChIKey of 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
The InChIKey is WTJSSUDORKVKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c28-19-8-12-24(30-16-19)31-25(34)13-11-23-26-21(4-3-5-22(26)29)27(35)33(23)17-18-6-9-20(10-7-18)32-14-1-2-15-32/h1-10,12,14-16,35H,11,13,17H2,(H,30,31,34).
What are the key properties of 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide?
3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 472.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-3-hydroxy-2-[(4-pyrrol-1-ylphenyl)methyl]isoindol-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 90700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).