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

C27H30F4N4O4S — CID 171356345

IUPACN-[[(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
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIInChI=1S/C27H30F4N4O4S/c28-20-12-23(31)25(40(38,39)34-6-2-7-34)11-19(20)27(37)33-14-16-3-1-8-35(16)26(36)13-24(32)17-5-4-15-9-21(29)22(30)10-18(15)17/h9-12,16-17,24H,1-8,13-14,32H2,(H,33,37)/t16-,17-,24-/m0/s1
InChIKeyZQEUTYFEAZDLTC-UAVUOLJFSA-N
MW582.62 g/mol
LogP2.81
Rot. Bonds8

About 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

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 (PubChem CID 171356345) has the molecular formula C27H30F4N4O4S and a molecular weight of 582.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171356345
Molecular FormulaC27H30F4N4O4S
Molecular Weight582.62 g/mol
Exact Mass582.19
IUPAC NameN-[[(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
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIInChI=1S/C27H30F4N4O4S/c28-20-12-23(31)25(40(38,39)34-6-2-7-34)11-19(20)27(37)33-14-16-3-1-8-35(16)26(36)13-24(32)17-5-4-15-9-21(29)22(30)10-18(15)17/h9-12,16-17,24H,1-8,13-14,32H2,(H,33,37)/t16-,17-,24-/m0/s1
InChIKeyZQEUTYFEAZDLTC-UAVUOLJFSA-N
XLogP2.81
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide
CID 123204362
2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 123776455
1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
CID 123570125
1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123991646
3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123796248
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
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-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(3-sulfamoylphenyl)propanamide
CID 123767879
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
[1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is ZQEUTYFEAZDLTC-UAVUOLJFSA-N. The full InChI is InChI=1S/C27H30F4N4O4S/c28-20-12-23(31)25(40(38,39)34-6-2-7-34)11-19(20)27(37)33-14-16-3-1-8-35(16)26(36)13-24(32)17-5-4-15-9-21(29)22(30)10-18(15)17/h9-12,16-17,24H,1-8,13-14,32H2,(H,33,37)/t16-,17-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.62 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171356345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).