1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C21H23FN4O4S — CID 68890846

IUPAC1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESNC(Cc1ccc(F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C21H23FN4O4S/c22-15-6-4-14(5-7-15)11-17(23)21(28)25-10-8-18-20(25)19(27)12-26(18)31(29,30)13-16-3-1-2-9-24-16/h1-7,9,17-18,20H,8,10-13,23H2
InChIKeyXTOJZYRJNQOOHT-UHFFFAOYSA-N
MW446.50 g/mol
LogP0.47
Rot. Bonds6

About 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 68890846) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

Compound Name1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
PubChem CID68890846
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESNC(Cc1ccc(F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C21H23FN4O4S/c22-15-6-4-14(5-7-15)11-17(23)21(28)25-10-8-18-20(25)19(27)12-26(18)31(29,30)13-16-3-1-2-9-24-16/h1-7,9,17-18,20H,8,10-13,23H2
InChIKeyXTOJZYRJNQOOHT-UHFFFAOYSA-N
XLogP0.47
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-4-phenylbenzamide
CID 90745376
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-2-carboxamide
CID 91185069
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 91582652
N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 90787808
4-methoxy-N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68890411
1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
CID 68887531
1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
CID 68890848
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
CID 90691169
N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide
CID 91407835
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide
CID 68887798
4-morpholin-4-yl-N-[1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68890287
N-[3-cyclopropyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 91410630

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The IUPAC name of 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 68890846) is 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.
What is the SMILES notation for 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The canonical SMILES for 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is NC(Cc1ccc(F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1.
What is the InChIKey of 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The InChIKey is XTOJZYRJNQOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c22-15-6-4-14(5-7-15)11-17(23)21(28)25-10-8-18-20(25)19(27)12-26(18)31(29,30)13-16-3-1-2-9-24-16/h1-7,9,17-18,20H,8,10-13,23H2.
What are the key properties of 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 446.50 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 68890846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).