N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide

C34H34F2N6O3S2 — CID 90227835

IUPACN-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C34H34F2N6O3S2/c1-2-47(44,45)37-19-31-39-40-32(42(31)20-24-8-14-27(15-9-24)26-12-6-23(18-35)7-13-26)21-41-30-5-3-4-29(30)33(43)38-34(41)46-22-25-10-16-28(36)17-11-25/h6-17,37H,2-5,18-22H2,1H3
InChIKeyZAKNTYDLSRABLO-UHFFFAOYSA-N
MW676.82 g/mol
LogP5.43
Rot. Bonds13

About N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide

N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (PubChem CID 90227835) has the molecular formula C34H34F2N6O3S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
PubChem CID90227835
Molecular FormulaC34H34F2N6O3S2
Molecular Weight676.82 g/mol
Exact Mass676.21
IUPAC NameN-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C34H34F2N6O3S2/c1-2-47(44,45)37-19-31-39-40-32(42(31)20-24-8-14-27(15-9-24)26-12-6-23(18-35)7-13-26)21-41-30-5-3-4-29(30)33(43)38-34(41)46-22-25-10-16-28(36)17-11-25/h6-17,37H,2-5,18-22H2,1H3
InChIKeyZAKNTYDLSRABLO-UHFFFAOYSA-N
XLogP5.43
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (CID 90227835) is N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(CF)cc2)cc1.
What is the InChIKey of N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The InChIKey is ZAKNTYDLSRABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O3S2/c1-2-47(44,45)37-19-31-39-40-32(42(31)20-24-8-14-27(15-9-24)26-12-6-23(18-35)7-13-26)21-41-30-5-3-4-29(30)33(43)38-34(41)46-22-25-10-16-28(36)17-11-25/h6-17,37H,2-5,18-22H2,1H3.
What are the key properties of N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide has a molecular weight of 676.82 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 90227835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).