3-[4-[2-[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-dimethylpropanal

C31H42FN5O2 — CID 87607605

IUPAC3-[4-[2-[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-dimethylpropanal
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(CC(C)(C)C=O)CC3)CC2C1
InChIInChI=1S/C31H42FN5O2/c1-22-28(23(2)34-21-33-22)29(39)37-17-24-15-36(16-25(24)18-37)13-10-31(26-6-5-7-27(32)14-26)8-11-35(12-9-31)19-30(3,4)20-38/h5-7,14,20-21,24-25H,8-13,15-19H2,1-4H3
InChIKeyBIHXWIUATZTIJQ-UHFFFAOYSA-N
MW535.71 g/mol
LogP3.89
Rot. Bonds8

About 3-[4-[2-[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-dimethylpropanal

3-[4-[2-[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-dimethylpropanal (PubChem CID 87607605) has the molecular formula C31H42FN5O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-[4-[2-[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-dimethylpropanal.

Molecular Properties

Compound Name3-[4-[2-[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-dimethylpropanal
PubChem CID87607605
Molecular FormulaC31H42FN5O2
Molecular Weight535.71 g/mol
Exact Mass535.33
IUPAC Name3-[4-[2-[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-dimethylpropanal
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(CC(C)(C)C=O)CC3)CC2C1
InChIInChI=1S/C31H42FN5O2/c1-22-28(23(2)34-21-33-22)29(39)37-17-24-15-36(16-25(24)18-37)13-10-31(26-6-5-7-27(32)14-26)8-11-35(12-9-31)19-30(3,4)20-38/h5-7,14,20-21,24-25H,8-13,15-19H2,1-4H3
InChIKeyBIHXWIUATZTIJQ-UHFFFAOYSA-N
XLogP3.89
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-[2-[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-dimethylpropanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[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-dimethylpropanal?
The IUPAC name of 3-[4-[2-[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-dimethylpropanal (CID 87607605) is 3-[4-[2-[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-dimethylpropanal.
What is the SMILES notation for 3-[4-[2-[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-dimethylpropanal?
The canonical SMILES for 3-[4-[2-[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-dimethylpropanal is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(CC(C)(C)C=O)CC3)CC2C1.
What is the InChIKey of 3-[4-[2-[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-dimethylpropanal?
The InChIKey is BIHXWIUATZTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O2/c1-22-28(23(2)34-21-33-22)29(39)37-17-24-15-36(16-25(24)18-37)13-10-31(26-6-5-7-27(32)14-26)8-11-35(12-9-31)19-30(3,4)20-38/h5-7,14,20-21,24-25H,8-13,15-19H2,1-4H3.
What are the key properties of 3-[4-[2-[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-dimethylpropanal?
3-[4-[2-[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-dimethylpropanal has a molecular weight of 535.71 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[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-dimethylpropanal is sourced from PubChem (CID 87607605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).