N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide

C30H38F3N5O2 — CID 46888583

IUPACN-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C30H38F3N5O2/c1-19-28(20(2)35-18-34-19)29(40)38-16-23-14-37(15-24(23)17-38)11-8-26(22-4-3-5-25(31)13-22)36-27(39)12-21-6-9-30(32,33)10-7-21/h3-5,13,18,21,23-24,26H,6-12,14-17H2,1-2H3,(H,36,39)/t23-,24+,26-/m0/s1
InChIKeyIMJPQHNLQIVGPM-GSLIJJQTSA-N
MW557.66 g/mol
LogP4.70
Rot. Bonds8

About N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide

N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide (PubChem CID 46888583) has the molecular formula C30H38F3N5O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide
PubChem CID46888583
Molecular FormulaC30H38F3N5O2
Molecular Weight557.66 g/mol
Exact Mass557.30
IUPAC NameN-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C30H38F3N5O2/c1-19-28(20(2)35-18-34-19)29(40)38-16-23-14-37(15-24(23)17-38)11-8-26(22-4-3-5-25(31)13-22)36-27(39)12-21-6-9-30(32,33)10-7-21/h3-5,13,18,21,23-24,26H,6-12,14-17H2,1-2H3,(H,36,39)/t23-,24+,26-/m0/s1
InChIKeyIMJPQHNLQIVGPM-GSLIJJQTSA-N
XLogP4.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide?
The IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide (CID 46888583) is N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide.
What is the SMILES notation for N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide?
The canonical SMILES for N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide?
The InChIKey is IMJPQHNLQIVGPM-GSLIJJQTSA-N. The full InChI is InChI=1S/C30H38F3N5O2/c1-19-28(20(2)35-18-34-19)29(40)38-16-23-14-37(15-24(23)17-38)11-8-26(22-4-3-5-25(31)13-22)36-27(39)12-21-6-9-30(32,33)10-7-21/h3-5,13,18,21,23-24,26H,6-12,14-17H2,1-2H3,(H,36,39)/t23-,24+,26-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide?
N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide has a molecular weight of 557.66 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-2-(4,4-difluorocyclohexyl)acetamide is sourced from PubChem (CID 46888583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).