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

C12H14F2N4O2 — CID 118614450

IUPACtert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C#N)n(C(F)F)c2C1
InChIInChI=1S/C12H14F2N4O2/c1-12(2,3)20-11(19)17-5-7-8(6-17)18(10(13)14)9(4-15)16-7/h10H,5-6H2,1-3H3
InChIKeyBLINIXPFIQDCBO-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.40
Rot. Bonds1

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

tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614450) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614450
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Nametert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C#N)n(C(F)F)c2C1
InChIInChI=1S/C12H14F2N4O2/c1-12(2,3)20-11(19)17-5-7-8(6-17)18(10(13)14)9(4-15)16-7/h10H,5-6H2,1-3H3
InChIKeyBLINIXPFIQDCBO-UHFFFAOYSA-N
XLogP2.40
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118607899
Tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607912
tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614075
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
tert-butyl 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614442
Tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614444
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614502
Tert-butyl 3-(difluoromethyl)-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614647
tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 143807616
tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614450) is tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C#N)n(C(F)F)c2C1.
What is the InChIKey of tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is BLINIXPFIQDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-12(2,3)20-11(19)17-5-7-8(6-17)18(10(13)14)9(4-15)16-7/h10H,5-6H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).