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-methylpropan-1-one

C30H40FN5O2 — CID 46225343

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-methylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C30H40FN5O2/c1-20(2)28(37)35-12-9-30(10-13-35,25-6-5-7-26(31)14-25)8-11-34-15-23-17-36(18-24(23)16-34)29(38)27-21(3)32-19-33-22(27)4/h5-7,14,19-20,23-24H,8-13,15-18H2,1-4H3/t23-,24+
InChIKeyXNXHMAJWAVMLJC-PSWAGMNNSA-N
MW521.68 g/mol
LogP3.84
Rot. Bonds6

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-methylpropan-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-methylpropan-1-one (PubChem CID 46225343) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 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-methylpropan-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-methylpropan-1-one
PubChem CID46225343
Molecular FormulaC30H40FN5O2
Molecular Weight521.68 g/mol
Exact Mass521.32
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-methylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C30H40FN5O2/c1-20(2)28(37)35-12-9-30(10-13-35,25-6-5-7-26(31)14-25)8-11-34-15-23-17-36(18-24(23)16-34)29(38)27-21(3)32-19-33-22(27)4/h5-7,14,19-20,23-24H,8-13,15-18H2,1-4H3/t23-,24+
InChIKeyXNXHMAJWAVMLJC-PSWAGMNNSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.84
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-methylpropan-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-methylpropan-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-methylpropan-1-one (CID 46225343) 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-methylpropan-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-methylpropan-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-methylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)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-methylpropan-1-one?
The InChIKey is XNXHMAJWAVMLJC-PSWAGMNNSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-20(2)28(37)35-12-9-30(10-13-35,25-6-5-7-26(31)14-25)8-11-34-15-23-17-36(18-24(23)16-34)29(38)27-21(3)32-19-33-22(27)4/h5-7,14,19-20,23-24H,8-13,15-18H2,1-4H3/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-methylpropan-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-methylpropan-1-one has a molecular weight of 521.68 g/mol, XLogP of 3.84, 6 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-methylpropan-1-one is sourced from PubChem (CID 46225343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).