3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide

C25H27FN4O3 — CID 42210456

IUPAC3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
SMILESCOc1ccc(C[C@@]2(CCC(=O)NCc3cccc(-n4cccn4)c3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C25H27FN4O3/c1-33-21-7-6-19(22(26)15-21)16-25(11-9-24(32)29-25)10-8-23(31)27-17-18-4-2-5-20(14-18)30-13-3-12-28-30/h2-7,12-15H,8-11,16-17H2,1H3,(H,27,31)(H,29,32)/t25-/m1/s1
InChIKeyNSGMXQYKQJTWMC-RUZDIDTESA-N
MW450.51 g/mol
LogP3.31
Rot. Bonds9

About 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide

3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide (PubChem CID 42210456) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
PubChem CID42210456
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
SMILESCOc1ccc(C[C@@]2(CCC(=O)NCc3cccc(-n4cccn4)c3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C25H27FN4O3/c1-33-21-7-6-19(22(26)15-21)16-25(11-9-24(32)29-25)10-8-23(31)27-17-18-4-2-5-20(14-18)30-13-3-12-28-30/h2-7,12-15H,8-11,16-17H2,1H3,(H,27,31)(H,29,32)/t25-/m1/s1
InChIKeyNSGMXQYKQJTWMC-RUZDIDTESA-N
XLogP3.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45169113
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42472264
N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 125163087
N-cyclopropyl-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42164277
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45171932
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 26274935
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42321392
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45170829
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42322234
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 126463930
3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42431443

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide?
The IUPAC name of 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide (CID 42210456) is 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide?
The canonical SMILES for 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide is COc1ccc(C[C@@]2(CCC(=O)NCc3cccc(-n4cccn4)c3)CCC(=O)N2)c(F)c1.
What is the InChIKey of 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide?
The InChIKey is NSGMXQYKQJTWMC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-33-21-7-6-19(22(26)15-21)16-25(11-9-24(32)29-25)10-8-23(31)27-17-18-4-2-5-20(14-18)30-13-3-12-28-30/h2-7,12-15H,8-11,16-17H2,1H3,(H,27,31)(H,29,32)/t25-/m1/s1.
What are the key properties of 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide?
3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide has a molecular weight of 450.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 42210456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).