ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C27H37F2N5O4Si — CID 140883023

About ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 140883023) has the molecular formula C27H37F2N5O4Si and a molecular weight of 561.71 g/mol. Its IUPAC name is ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• PubChem CID: 140883023
• Molecular Formula: C27H37F2N5O4Si
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.26
• IUPAC Name: ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• SMILES: CCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CCC1)CN(C(=O)Nc1ccccc1C(C)(F)F)C2(C)C
• InChI: InChI=1S/C27H37F2N5O4Si/c1-8-38-24(37)34-21(31-22(35)27(14-11-15-27)39(5,6)7)17-16-33(25(2,3)20(17)32-34)23(36)30-19-13-10-9-12-18(19)26(4,28)29/h9-10,12-13H,8,11,14-16H2,1-7H3,(H,30,36)(H,31,35)
• InChIKey: UHMYOVINWDCFRQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The IUPAC name of ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 140883023) is ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CCC1)CN(C(=O)Nc1ccccc1C(C)(F)F)C2(C)C.

What is the InChIKey of ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The InChIKey is UHMYOVINWDCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O4Si/c1-8-38-24(37)34-21(31-22(35)27(14-11-15-27)39(5,6)7)17-16-33(25(2,3)20(17)32-34)23(36)30-19-13-10-9-12-18(19)26(4,28)29/h9-10,12-13H,8,11,14-16H2,1-7H3,(H,30,36)(H,31,35).

What are the key properties of ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 561.71 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 140883023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).