N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

C43H40F4N10O6S — CID 153291554

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(NCCn2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nn2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C43H40F4N10O6S/c1-42(61,41(60)50-30-8-7-28(23-48)36(22-30)43(45,46)47)26-64(62,63)32-11-9-29(10-12-32)49-14-15-57-25-31(51-54-57)24-55-16-18-56(19-17-55)40(59)35-20-27(6-13-37(35)44)21-38-33-4-2-3-5-34(33)39(58)53-52-38/h2-13,20,22,25,49,61H,14-19,21,24,26H2,1H3,(H,50,60)(H,53,58)
InChIKeyZYRYXOLCCTVUNU-UHFFFAOYSA-N
MW900.92 g/mol
LogP4.37
Rot. Bonds14

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (PubChem CID 153291554) has the molecular formula C43H40F4N10O6S and a molecular weight of 900.92 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
PubChem CID153291554
Molecular FormulaC43H40F4N10O6S
Molecular Weight900.92 g/mol
Exact Mass900.28
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(NCCn2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nn2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C43H40F4N10O6S/c1-42(61,41(60)50-30-8-7-28(23-48)36(22-30)43(45,46)47)26-64(62,63)32-11-9-29(10-12-32)49-14-15-57-25-31(51-54-57)24-55-16-18-56(19-17-55)40(59)35-20-27(6-13-37(35)44)21-38-33-4-2-3-5-34(33)39(58)53-52-38/h2-13,20,22,25,49,61H,14-19,21,24,26H2,1H3,(H,50,60)(H,53,58)
InChIKeyZYRYXOLCCTVUNU-UHFFFAOYSA-N
XLogP4.37
TPSA219.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153291456
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153365235
4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 149289147
6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]hexyl 3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5,5-trifluoropentanoate
CID 153291627
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (CID 153291554) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is CC(O)(CS(=O)(=O)c1ccc(NCCn2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nn2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The InChIKey is ZYRYXOLCCTVUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F4N10O6S/c1-42(61,41(60)50-30-8-7-28(23-48)36(22-30)43(45,46)47)26-64(62,63)32-11-9-29(10-12-32)49-14-15-57-25-31(51-54-57)24-55-16-18-56(19-17-55)40(59)35-20-27(6-13-37(35)44)21-38-33-4-2-3-5-34(33)39(58)53-52-38/h2-13,20,22,25,49,61H,14-19,21,24,26H2,1H3,(H,50,60)(H,53,58).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide has a molecular weight of 900.92 g/mol, XLogP of 4.37, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 153291554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).