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

C29H36F3N5O4S — CID 123429199

IUPACN-[[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
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)NCC3CCCN3C(=O)CC(N)C3CCc4cc(F)c(F)cc43)ccc2F)CC1
InChIInChI=1S/C29H36F3N5O4S/c1-35-9-11-36(12-10-35)42(40,41)27-14-19(5-7-23(27)30)29(39)34-17-20-3-2-8-37(20)28(38)16-26(33)21-6-4-18-13-24(31)25(32)15-22(18)21/h5,7,13-15,20-21,26H,2-4,6,8-12,16-17,33H2,1H3,(H,34,39)
InChIKeyQUUGCUUHMNBQDX-UHFFFAOYSA-N
MW607.70 g/mol
LogP2.21
Rot. Bonds8

About 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

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 (PubChem CID 123429199) has the molecular formula C29H36F3N5O4S and a molecular weight of 607.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID123429199
Molecular FormulaC29H36F3N5O4S
Molecular Weight607.70 g/mol
Exact Mass607.24
IUPAC NameN-[[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
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)NCC3CCCN3C(=O)CC(N)C3CCc4cc(F)c(F)cc43)ccc2F)CC1
InChIInChI=1S/C29H36F3N5O4S/c1-35-9-11-36(12-10-35)42(40,41)27-14-19(5-7-23(27)30)29(39)34-17-20-3-2-8-37(20)28(38)16-26(33)21-6-4-18-13-24(31)25(32)15-22(18)21/h5,7,13-15,20-21,26H,2-4,6,8-12,16-17,33H2,1H3,(H,34,39)
InChIKeyQUUGCUUHMNBQDX-UHFFFAOYSA-N
XLogP2.21
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 129051547
N-ethyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241519
1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123991646
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[[(2S)-1-butanoylpyrrolidin-2-yl]methyl]-3-fluoro-4-methylbenzamide
CID 167976334
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
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-ethylpiperidin-1-yl)-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 51147915
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8839720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(S(=O)(=O)c2cc(C(=O)NCC3CCCN3C(=O)CC(N)C3CCc4cc(F)c(F)cc43)ccc2F)CC1.
What is the InChIKey of 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?
The InChIKey is QUUGCUUHMNBQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O4S/c1-35-9-11-36(12-10-35)42(40,41)27-14-19(5-7-23(27)30)29(39)34-17-20-3-2-8-37(20)28(38)16-26(33)21-6-4-18-13-24(31)25(32)15-22(18)21/h5,7,13-15,20-21,26H,2-4,6,8-12,16-17,33H2,1H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 607.70 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123429199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).