3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide

C23H18Cl2FN3O2 — CID 91361558

IUPAC3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCc1c2c(Cl)ccc(Cl)c2c(O)n1Cc1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C23H18Cl2FN3O2/c24-16-8-9-17(25)22-21(16)18(10-11-20(30)28-19-3-1-2-12-27-19)29(23(22)31)13-14-4-6-15(26)7-5-14/h1-9,12,31H,10-11,13H2,(H,27,28,30)
InChIKeyUREWJMVDEZEGIK-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.81
Rot. Bonds6

About 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide

3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide (PubChem CID 91361558) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide
PubChem CID91361558
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Name3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCc1c2c(Cl)ccc(Cl)c2c(O)n1Cc1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C23H18Cl2FN3O2/c24-16-8-9-17(25)22-21(16)18(10-11-20(30)28-19-3-1-2-12-27-19)29(23(22)31)13-14-4-6-15(26)7-5-14/h1-9,12,31H,10-11,13H2,(H,27,28,30)
InChIKeyUREWJMVDEZEGIK-UHFFFAOYSA-N
XLogP5.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylacetamide
CID 53063672
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
3-(4-aminophenyl)-N-pyridin-2-ylpropanamide
CID 28713222
1-[(4-fluorophenyl)methyl]-6-oxo-N-pyridin-2-ylpyridazine-3-carboxamide
CID 30859072
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-pyridin-2-ylpropanamide
CID 56809441
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N'-pyridin-2-ylbutanediamide
CID 20794188
2-(2-benzyl-3-hydroxyisoindol-1-yl)oxy-N-pyridin-2-ylacetamide
CID 91300907
2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 91062978
5-[(4-fluorophenyl)methyl]-N-pyridin-2-yl-1H-pyrazole-3-carboxamide
CID 154693101
2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 91354986
1-(4-fluorophenyl)-3-pyridin-2-ylurea
CID 17267918
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
CID 53005706

Frequently Asked Questions

What is the IUPAC name of 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide (CID 91361558) is 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide is O=C(CCc1c2c(Cl)ccc(Cl)c2c(O)n1Cc1ccc(F)cc1)Nc1ccccn1.
What is the InChIKey of 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is UREWJMVDEZEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c24-16-8-9-17(25)22-21(16)18(10-11-20(30)28-19-3-1-2-12-27-19)29(23(22)31)13-14-4-6-15(26)7-5-14/h1-9,12,31H,10-11,13H2,(H,27,28,30).
What are the key properties of 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide?
3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 458.32 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 91361558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).