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

C38H39F4N7OS — CID 71181626

IUPAC1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(C)[C@@H]1CCN(Cc2nnc(Cn3c(SCc4ccc(F)cc4)nc(=O)c4c3CCC4)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C38H39F4N7OS/c1-46(2)31-18-19-47(21-31)22-34-44-45-35(49(34)20-25-6-10-27(11-7-25)28-12-14-29(15-13-28)38(40,41)42)23-48-33-5-3-4-32(33)36(50)43-37(48)51-24-26-8-16-30(39)17-9-26/h6-17,31H,3-5,18-24H2,1-2H3/t31-/m1/s1
InChIKeyXHHCPYSOQBLWBI-WJOKGBTCSA-N
MW717.84 g/mol
LogP6.67
Rot. Bonds11

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

1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181626) has the molecular formula C38H39F4N7OS and a molecular weight of 717.84 g/mol. Its IUPAC name is 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71181626
Molecular FormulaC38H39F4N7OS
Molecular Weight717.84 g/mol
Exact Mass717.29
IUPAC Name1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCN(C)[C@@H]1CCN(Cc2nnc(Cn3c(SCc4ccc(F)cc4)nc(=O)c4c3CCC4)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C38H39F4N7OS/c1-46(2)31-18-19-47(21-31)22-34-44-45-35(49(34)20-25-6-10-27(11-7-25)28-12-14-29(15-13-28)38(40,41)42)23-48-33-5-3-4-32(33)36(50)43-37(48)51-24-26-8-16-30(39)17-9-26/h6-17,31H,3-5,18-24H2,1-2H3/t31-/m1/s1
InChIKeyXHHCPYSOQBLWBI-WJOKGBTCSA-N
XLogP6.67
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181626) is 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CN(C)[C@@H]1CCN(Cc2nnc(Cn3c(SCc4ccc(F)cc4)nc(=O)c4c3CCC4)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is XHHCPYSOQBLWBI-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H39F4N7OS/c1-46(2)31-18-19-47(21-31)22-34-44-45-35(49(34)20-25-6-10-27(11-7-25)28-12-14-29(15-13-28)38(40,41)42)23-48-33-5-3-4-32(33)36(50)43-37(48)51-24-26-8-16-30(39)17-9-26/h6-17,31H,3-5,18-24H2,1-2H3/t31-/m1/s1.
What are the key properties of 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 717.84 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).