ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C25H32F3N5O5Si — CID 140882999

About ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 140882999) has the molecular formula C25H32F3N5O5Si and a molecular weight of 567.64 g/mol. Its IUPAC name is ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• PubChem CID: 140882999
• Molecular Formula: C25H32F3N5O5Si
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.21
• IUPAC Name: ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• SMILES: CCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CC1)CN(C(=O)Nc1c(F)cccc1OC(F)F)C2(C)C
• InChI: InChI=1S/C25H32F3N5O5Si/c1-7-37-23(36)33-19(30-20(34)25(11-12-25)39(4,5)6)14-13-32(24(2,3)18(14)31-33)22(35)29-17-15(26)9-8-10-16(17)38-21(27)28/h8-10,21H,7,11-13H2,1-6H3,(H,29,35)(H,30,34)
• InChIKey: KKFKXGUHZSDZBY-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 140882999) is ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

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

The canonical SMILES for ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CC1)CN(C(=O)Nc1c(F)cccc1OC(F)F)C2(C)C.

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

The InChIKey is KKFKXGUHZSDZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O5Si/c1-7-37-23(36)33-19(30-20(34)25(11-12-25)39(4,5)6)14-13-32(24(2,3)18(14)31-33)22(35)29-17-15(26)9-8-10-16(17)38-21(27)28/h8-10,21H,7,11-13H2,1-6H3,(H,29,35)(H,30,34).

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

ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-(difluoromethoxy)-6-fluorophenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclopropanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 140882999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).