3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide

C22H18F2N4O2 — CID 90740439

IUPAC3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide
SMILESO=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(F)cc1)Nc1cnccn1
InChIInChI=1S/C22H18F2N4O2/c23-15-6-4-14(5-7-15)13-28-18(21-16(22(28)30)2-1-3-17(21)24)8-9-20(29)27-19-12-25-10-11-26-19/h1-7,10-12,30H,8-9,13H2,(H,26,27,29)
InChIKeyTVMRHANKHPULAD-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.03
Rot. Bonds6

About 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide

3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide (PubChem CID 90740439) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide.

Molecular Properties

Compound Name3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide
PubChem CID90740439
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide
SMILESO=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(F)cc1)Nc1cnccn1
InChIInChI=1S/C22H18F2N4O2/c23-15-6-4-14(5-7-15)13-28-18(21-16(22(28)30)2-1-3-17(21)24)8-9-20(29)27-19-12-25-10-11-26-19/h1-7,10-12,30H,8-9,13H2,(H,26,27,29)
InChIKeyTVMRHANKHPULAD-UHFFFAOYSA-N
XLogP4.03
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide?
The IUPAC name of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide (CID 90740439) is 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide.
What is the SMILES notation for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide?
The canonical SMILES for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide is O=C(CCc1c2c(F)cccc2c(O)n1Cc1ccc(F)cc1)Nc1cnccn1.
What is the InChIKey of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide?
The InChIKey is TVMRHANKHPULAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-15-6-4-14(5-7-15)13-28-18(21-16(22(28)30)2-1-3-17(21)24)8-9-20(29)27-19-12-25-10-11-26-19/h1-7,10-12,30H,8-9,13H2,(H,26,27,29).
What are the key properties of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide?
3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide has a molecular weight of 408.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide is sourced from PubChem (CID 90740439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).