1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one

C32H44FN5O2 — CID 46225345

IUPAC1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)CC(C)(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C32H44FN5O2/c1-22-29(23(2)35-21-34-22)30(40)38-19-24-17-36(18-25(24)20-38)12-9-32(26-7-6-8-27(33)15-26)10-13-37(14-11-32)28(39)16-31(3,4)5/h6-8,15,21,24-25H,9-14,16-20H2,1-5H3/t24-,25+
InChIKeyLLGJMKTVZXNPCI-PLQXJYEYSA-N
MW549.74 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one

1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one (PubChem CID 46225345) has the molecular formula C32H44FN5O2 and a molecular weight of 549.74 g/mol. Its IUPAC name is 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one
PubChem CID46225345
Molecular FormulaC32H44FN5O2
Molecular Weight549.74 g/mol
Exact Mass549.35
IUPAC Name1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)CC(C)(C)C)CC3)C[C@H]2C1
InChIInChI=1S/C32H44FN5O2/c1-22-29(23(2)35-21-34-22)30(40)38-19-24-17-36(18-25(24)20-38)12-9-32(26-7-6-8-27(33)15-26)10-13-37(14-11-32)28(39)16-31(3,4)5/h6-8,15,21,24-25H,9-14,16-20H2,1-5H3/t24-,25+
InChIKeyLLGJMKTVZXNPCI-PLQXJYEYSA-N
XLogP4.62
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one (CID 46225345) is 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)CC(C)(C)C)CC3)C[C@H]2C1.
What is the InChIKey of 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one?
The InChIKey is LLGJMKTVZXNPCI-PLQXJYEYSA-N. The full InChI is InChI=1S/C32H44FN5O2/c1-22-29(23(2)35-21-34-22)30(40)38-19-24-17-36(18-25(24)20-38)12-9-32(26-7-6-8-27(33)15-26)10-13-37(14-11-32)28(39)16-31(3,4)5/h6-8,15,21,24-25H,9-14,16-20H2,1-5H3/t24-,25+.
What are the key properties of 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one?
1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one has a molecular weight of 549.74 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3aR,6aS)-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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 46225345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).