N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane

C59H70F12N12O13S5 — CID 157388665

IUPACN-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane
SMILESCc1c(C(=O)Nc2ccc(F)c(N)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.S.S.S
InChIInChI=1S/2C20H22F4N4O5S.C19H20F4N4O3.3H2S/c2*1-9-15(18(30)26-12-6-7-13(21)14(8-12)27-34(5,32)33)10(2)28(4)16(9)17(29)19(31)25-11(3)20(22,23)24;1-8-14(17(29)26-11-5-6-12(20)13(24)7-11)9(2)27(4)15(8)16(28)18(30)25-10(3)19(21,22)23;;;/h2*6-8,11,27H,1-5H3,(H,25,31)(H,26,30);5-7,10H,24H2,1-4H3,(H,25,30)(H,26,29);3*1H2/t2*11-;10-;;;/m000.../s1
InChIKeyBLSVQBVHHINRRG-ZREWJRATSA-N
MW1543.59 g/mol
LogP8.51
Rot. Bonds19

About N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane

N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane (PubChem CID 157388665) has the molecular formula C59H70F12N12O13S5 and a molecular weight of 1543.59 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane
PubChem CID157388665
Molecular FormulaC59H70F12N12O13S5
Molecular Weight1543.59 g/mol
Exact Mass1542.36
IUPAC NameN-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane
SMILESCc1c(C(=O)Nc2ccc(F)c(N)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.S.S.S
InChIInChI=1S/2C20H22F4N4O5S.C19H20F4N4O3.3H2S/c2*1-9-15(18(30)26-12-6-7-13(21)14(8-12)27-34(5,32)33)10(2)28(4)16(9)17(29)19(31)25-11(3)20(22,23)24;1-8-14(17(29)26-11-5-6-12(20)13(24)7-11)9(2)27(4)15(8)16(28)18(30)25-10(3)19(21,22)23;;;/h2*6-8,11,27H,1-5H3,(H,25,31)(H,26,30);5-7,10H,24H2,1-4H3,(H,25,30)(H,26,29);3*1H2/t2*11-;10-;;;/m000.../s1
InChIKeyBLSVQBVHHINRRG-ZREWJRATSA-N
XLogP8.51
TPSA358.96 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001543.59
LogP ≤ 58.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane with MolForge

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Related Compounds

N-(4-fluoro-3-isocyanophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 155767914
N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 139533682
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[1-(2-methyl-1,3-oxazol-5-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159132150
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
N-(3-cyano-4-fluorophenyl)-2-methyl-3-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 154663322

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane?
The IUPAC name of N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane (CID 157388665) is N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane is Cc1c(C(=O)Nc2ccc(F)c(N)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.Cc1c(C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(C)n(C)c1C(=O)C(=O)N[C@@H](C)C(F)(F)F.S.S.S.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane?
The InChIKey is BLSVQBVHHINRRG-ZREWJRATSA-N. The full InChI is InChI=1S/2C20H22F4N4O5S.C19H20F4N4O3.3H2S/c2*1-9-15(18(30)26-12-6-7-13(21)14(8-12)27-34(5,32)33)10(2)28(4)16(9)17(29)19(31)25-11(3)20(22,23)24;1-8-14(17(29)26-11-5-6-12(20)13(24)7-11)9(2)27(4)15(8)16(28)18(30)25-10(3)19(21,22)23;;;/h2*6-8,11,27H,1-5H3,(H,25,31)(H,26,30);5-7,10H,24H2,1-4H3,(H,25,30)(H,26,29);3*1H2/t2*11-;10-;;;/m000.../s1.
What are the key properties of N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane?
N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane has a molecular weight of 1543.59 g/mol, XLogP of 8.51, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide;bis(N-[4-fluoro-3-(methanesulfonamido)phenyl]-1,2,4-trimethyl-5-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-3-carboxamide);sulfane is sourced from PubChem (CID 157388665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).