2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C39H41F4N7OS — CID 71181477

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(CCN1CCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H41F4N7OS/c1-47(21-22-48-19-2-3-20-48)24-35-45-46-36(50(35)23-27-7-11-29(12-8-27)30-13-15-31(16-14-30)39(41,42)43)25-49-34-6-4-5-33(34)37(51)44-38(49)52-26-28-9-17-32(40)18-10-28/h7-18H,2-6,19-26H2,1H3
InChIKeyQBPBLTQPOATORI-UHFFFAOYSA-N
MW731.86 g/mol
LogP7.06
Rot. Bonds13

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181477) has the molecular formula C39H41F4N7OS and a molecular weight of 731.86 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71181477
Molecular FormulaC39H41F4N7OS
Molecular Weight731.86 g/mol
Exact Mass731.30
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(CCN1CCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H41F4N7OS/c1-47(21-22-48-19-2-3-20-48)24-35-45-46-36(50(35)23-27-7-11-29(12-8-27)30-13-15-31(16-14-30)39(41,42)43)25-49-34-6-4-5-33(34)37(51)44-38(49)52-26-28-9-17-32(40)18-10-28/h7-18H,2-6,19-26H2,1H3
InChIKeyQBPBLTQPOATORI-UHFFFAOYSA-N
XLogP7.06
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181477) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CN(CCN1CCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is QBPBLTQPOATORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N7OS/c1-47(21-22-48-19-2-3-20-48)24-35-45-46-36(50(35)23-27-7-11-29(12-8-27)30-13-15-31(16-14-30)39(41,42)43)25-49-34-6-4-5-33(34)37(51)44-38(49)52-26-28-9-17-32(40)18-10-28/h7-18H,2-6,19-26H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 731.86 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).