5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C22H26F2N4O5 — CID 58015630

IUPAC5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H26F2N4O5/c1-7-32-20(31)28-17(25-18(29)13-9-8-12(23)10-15(13)24)14-11-27(19(30)33-21(2,3)4)22(5,6)16(14)26-28/h8-10H,7,11H2,1-6H3,(H,25,29)
InChIKeyWPEWNVABSYGGAF-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.40
Rot. Bonds3

About 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 58015630) has the molecular formula C22H26F2N4O5 and a molecular weight of 464.47 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
PubChem CID58015630
Molecular FormulaC22H26F2N4O5
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H26F2N4O5/c1-7-32-20(31)28-17(25-18(29)13-9-8-12(23)10-15(13)24)14-11-27(19(30)33-21(2,3)4)22(5,6)16(14)26-28/h8-10H,7,11H2,1-6H3,(H,25,29)
InChIKeyWPEWNVABSYGGAF-UHFFFAOYSA-N
XLogP4.40
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 58015630) is 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CN(C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The InChIKey is WPEWNVABSYGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O5/c1-7-32-20(31)28-17(25-18(29)13-9-8-12(23)10-15(13)24)14-11-27(19(30)33-21(2,3)4)22(5,6)16(14)26-28/h8-10H,7,11H2,1-6H3,(H,25,29).
What are the key properties of 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate has a molecular weight of 464.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 58015630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).