tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C13H17F2N7O2 — CID 118607912

IUPACtert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(-c2nnn(C(F)F)n2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17F2N7O2/c1-13(2,3)24-12(23)21-5-7-8(6-21)20(4)10(16-7)9-17-19-22(18-9)11(14)15/h11H,5-6H2,1-4H3
InChIKeyHCZAFYVGZFIZIL-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118607912) has the molecular formula C13H17F2N7O2 and a molecular weight of 341.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118607912
Molecular FormulaC13H17F2N7O2
Molecular Weight341.32 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(-c2nnn(C(F)F)n2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17F2N7O2/c1-13(2,3)24-12(23)21-5-7-8(6-21)20(4)10(16-7)9-17-19-22(18-9)11(14)15/h11H,5-6H2,1-4H3
InChIKeyHCZAFYVGZFIZIL-UHFFFAOYSA-N
XLogP1.72
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate 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 tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118607912) is tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is Cn1c(-c2nnn(C(F)F)n2)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is HCZAFYVGZFIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N7O2/c1-13(2,3)24-12(23)21-5-7-8(6-21)20(4)10(16-7)9-17-19-22(18-9)11(14)15/h11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118607912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).