tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C16H22F2N6O2 — CID 118614359

IUPACtert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(-c2nc(C)nn2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F2N6O2/c1-6-23-11-8-22(15(25)26-16(3,4)5)7-10(11)20-12(23)13-19-9(2)21-24(13)14(17)18/h14H,6-8H2,1-5H3
InChIKeyISWAGAPLDPLHBF-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614359) has the molecular formula C16H22F2N6O2 and a molecular weight of 368.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614359
Molecular FormulaC16H22F2N6O2
Molecular Weight368.39 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(-c2nc(C)nn2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F2N6O2/c1-6-23-11-8-22(15(25)26-16(3,4)5)7-10(11)20-12(23)13-19-9(2)21-24(13)14(17)18/h14H,6-8H2,1-5H3
InChIKeyISWAGAPLDPLHBF-UHFFFAOYSA-N
XLogP3.12
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-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)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614359) is tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCn1c(-c2nc(C)nn2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is ISWAGAPLDPLHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N6O2/c1-6-23-11-8-22(15(25)26-16(3,4)5)7-10(11)20-12(23)13-19-9(2)21-24(13)14(17)18/h14H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).