1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide

C17H19F2N3O3 — CID 123570125

IUPAC1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(=O)CN1C(=O)CC(N)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2N3O3/c18-12-3-8-1-2-10(11(8)5-13(12)19)14(20)6-16(24)22-7-9(23)4-15(22)17(21)25/h3,5,10,14-15H,1-2,4,6-7,20H2,(H2,21,25)
InChIKeyJXVUGTFYBOWZGP-UHFFFAOYSA-N
MW351.35 g/mol
LogP0.37
Rot. Bonds4

About 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide

1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 123570125) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
PubChem CID123570125
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(=O)CN1C(=O)CC(N)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2N3O3/c18-12-3-8-1-2-10(11(8)5-13(12)19)14(20)6-16(24)22-7-9(23)4-15(22)17(21)25/h3,5,10,14-15H,1-2,4,6-7,20H2,(H2,21,25)
InChIKeyJXVUGTFYBOWZGP-UHFFFAOYSA-N
XLogP0.37
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123796248
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
CID 123624545
1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123991646
methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
CID 123805842
3-amino-N-(azetidin-3-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanamide
CID 123815866
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 123942977
3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123371291
N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-5-(azetidin-1-ylsulfonyl)-2,4-difluorobenzamide
CID 171356345
N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-4-fluoro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 123429199
1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-pyrrolidin-1-ylpropan-1-amine
CID 123144734
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(3-sulfamoylphenyl)propanamide
CID 123767879
3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 123803790

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide (CID 123570125) is 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide is NC(=O)C1CC(=O)CN1C(=O)CC(N)C1CCc2cc(F)c(F)cc21.
What is the InChIKey of 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is JXVUGTFYBOWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c18-12-3-8-1-2-10(11(8)5-13(12)19)14(20)6-16(24)22-7-9(23)4-15(22)17(21)25/h3,5,10,14-15H,1-2,4,6-7,20H2,(H2,21,25).
What are the key properties of 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide?
1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 351.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).