N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride

C20H25ClF4N8O5S2 — CID 167649599

IUPACN-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride
SMILESCC(C)(C)NC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1.O=S(=O)(Cl)c1cn(CC(F)F)cn1
InChIInChI=1S/C15H20F2N6O3S.C5H5ClF2N2O2S/c1-15(2,3)19-14(24)22-4-10-5-23(20-11(10)6-22)27(25,26)13-8-21(9-18-13)7-12(16)17;6-13(11,12)5-2-10(3-9-5)1-4(7)8/h5,8-9,12H,4,6-7H2,1-3H3,(H,19,24);2-4H,1H2
InChIKeyQJMZOXGYWRGZMW-UHFFFAOYSA-N
MW633.05 g/mol
LogP2.48
Rot. Bonds7

About N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride

N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride (PubChem CID 167649599) has the molecular formula C20H25ClF4N8O5S2 and a molecular weight of 633.05 g/mol. Its IUPAC name is N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride.

Molecular Properties

Compound NameN-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride
PubChem CID167649599
Molecular FormulaC20H25ClF4N8O5S2
Molecular Weight633.05 g/mol
Exact Mass632.10
IUPAC NameN-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride
SMILESCC(C)(C)NC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1.O=S(=O)(Cl)c1cn(CC(F)F)cn1
InChIInChI=1S/C15H20F2N6O3S.C5H5ClF2N2O2S/c1-15(2,3)19-14(24)22-4-10-5-23(20-11(10)6-22)27(25,26)13-8-21(9-18-13)7-12(16)17;6-13(11,12)5-2-10(3-9-5)1-4(7)8/h5,8-9,12H,4,6-7H2,1-3H3,(H,19,24);2-4H,1H2
InChIKeyQJMZOXGYWRGZMW-UHFFFAOYSA-N
XLogP2.48
TPSA154.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride?
The IUPAC name of N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride (CID 167649599) is N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride.
What is the SMILES notation for N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride?
The canonical SMILES for N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride is CC(C)(C)NC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1.O=S(=O)(Cl)c1cn(CC(F)F)cn1.
What is the InChIKey of N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride?
The InChIKey is QJMZOXGYWRGZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O3S.C5H5ClF2N2O2S/c1-15(2,3)19-14(24)22-4-10-5-23(20-11(10)6-22)27(25,26)13-8-21(9-18-13)7-12(16)17;6-13(11,12)5-2-10(3-9-5)1-4(7)8/h5,8-9,12H,4,6-7H2,1-3H3,(H,19,24);2-4H,1H2.
What are the key properties of N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride?
N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride has a molecular weight of 633.05 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide;1-(2,2-difluoroethyl)imidazole-4-sulfonyl chloride is sourced from PubChem (CID 167649599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).