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

C30H39F2N5O2 — CID 46888566

IUPACN-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H39F2N5O2/c1-20-28(21(2)34-19-33-20)29(39)37-17-24-15-36(16-25(24)18-37)13-10-26(23-6-4-3-5-7-23)35-27(38)14-22-8-11-30(31,32)12-9-22/h3-7,19,22,24-26H,8-18H2,1-2H3,(H,35,38)/t24-,25+,26-/m0/s1
InChIKeyUOOLYEVPOIRJIK-NXCFDTQHSA-N
MW539.67 g/mol
LogP4.56
Rot. Bonds8

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

N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide (PubChem CID 46888566) has the molecular formula C30H39F2N5O2 and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide
PubChem CID46888566
Molecular FormulaC30H39F2N5O2
Molecular Weight539.67 g/mol
Exact Mass539.31
IUPAC NameN-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H39F2N5O2/c1-20-28(21(2)34-19-33-20)29(39)37-17-24-15-36(16-25(24)18-37)13-10-26(23-6-4-3-5-7-23)35-27(38)14-22-8-11-30(31,32)12-9-22/h3-7,19,22,24-26H,8-18H2,1-2H3,(H,35,38)/t24-,25+,26-/m0/s1
InChIKeyUOOLYEVPOIRJIK-NXCFDTQHSA-N
XLogP4.56
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide 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 N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide?
The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide (CID 46888566) is N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide.
What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide?
The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide?
The InChIKey is UOOLYEVPOIRJIK-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H39F2N5O2/c1-20-28(21(2)34-19-33-20)29(39)37-17-24-15-36(16-25(24)18-37)13-10-26(23-6-4-3-5-7-23)35-27(38)14-22-8-11-30(31,32)12-9-22/h3-7,19,22,24-26H,8-18H2,1-2H3,(H,35,38)/t24-,25+,26-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide?
N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide has a molecular weight of 539.67 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(4,4-difluorocyclohexyl)acetamide is sourced from PubChem (CID 46888566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).