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

C40H37F4N7O6S — CID 153291456

IUPACN-[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
SMILESCC(O)(CS(=O)(=O)c1ccc(NCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C40H37F4N7O6S/c1-39(55,38(54)47-28-8-7-26(23-45)33(22-28)40(42,43)44)24-58(56,57)29-11-9-27(10-12-29)46-14-15-50-16-18-51(19-17-50)37(53)32-20-25(6-13-34(32)41)21-35-30-4-2-3-5-31(30)36(52)49-48-35/h2-13,20,22,46,55H,14-19,21,24H2,1H3,(H,47,54)(H,49,52)
InChIKeyMWJDYQREGDEJEE-UHFFFAOYSA-N
MW819.84 g/mol
LogP4.58
Rot. Bonds12

About 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

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 (PubChem CID 153291456) has the molecular formula C40H37F4N7O6S and a molecular weight of 819.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153291456
Molecular FormulaC40H37F4N7O6S
Molecular Weight819.84 g/mol
Exact Mass819.25
IUPAC NameN-[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
SMILESCC(O)(CS(=O)(=O)c1ccc(NCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C40H37F4N7O6S/c1-39(55,38(54)47-28-8-7-26(23-45)33(22-28)40(42,43)44)24-58(56,57)29-11-9-27(10-12-29)46-14-15-50-16-18-51(19-17-50)37(53)32-20-25(6-13-34(32)41)21-35-30-4-2-3-5-31(30)36(52)49-48-35/h2-13,20,22,46,55H,14-19,21,24H2,1H3,(H,47,54)(H,49,52)
InChIKeyMWJDYQREGDEJEE-UHFFFAOYSA-N
XLogP4.58
TPSA188.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.84
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(CS(=O)(=O)c1ccc(NCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)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-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The InChIKey is MWJDYQREGDEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F4N7O6S/c1-39(55,38(54)47-28-8-7-26(23-45)33(22-28)40(42,43)44)24-58(56,57)29-11-9-27(10-12-29)46-14-15-50-16-18-51(19-17-50)37(53)32-20-25(6-13-34(32)41)21-35-30-4-2-3-5-31(30)36(52)49-48-35/h2-13,20,22,46,55H,14-19,21,24H2,1H3,(H,47,54)(H,49,52).
What are the key properties of 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?
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 has a molecular weight of 819.84 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153291456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).