1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C31H42FN5O2 — CID 46225344

IUPAC1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C31H42FN5O2/c1-21-27(22(2)34-20-33-21)28(38)37-18-23-16-35(17-24(23)19-37)12-9-31(25-7-6-8-26(32)15-25)10-13-36(14-11-31)29(39)30(3,4)5/h6-8,15,20,23-24H,9-14,16-19H2,1-5H3/t23-,24+
InChIKeyMJLBOHSIWRKXDI-PSWAGMNNSA-N
MW535.71 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46225344) has the molecular formula C31H42FN5O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID46225344
Molecular FormulaC31H42FN5O2
Molecular Weight535.71 g/mol
Exact Mass535.33
IUPAC Name1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C31H42FN5O2/c1-21-27(22(2)34-20-33-21)28(38)37-18-23-16-35(17-24(23)19-37)12-9-31(25-7-6-8-26(32)15-25)10-13-36(14-11-31)29(39)30(3,4)5/h6-8,15,20,23-24H,9-14,16-19H2,1-5H3/t23-,24+
InChIKeyMJLBOHSIWRKXDI-PSWAGMNNSA-N
XLogP4.23
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one 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 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 46225344) is 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@H]2C1.
What is the InChIKey of 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MJLBOHSIWRKXDI-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H42FN5O2/c1-21-27(22(2)34-20-33-21)28(38)37-18-23-16-35(17-24(23)19-37)12-9-31(25-7-6-8-26(32)15-25)10-13-36(14-11-31)29(39)30(3,4)5/h6-8,15,20,23-24H,9-14,16-19H2,1-5H3/t23-,24+.
What are the key properties of 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 535.71 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46225344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).