tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate

C25H25F3N4O6S — CID 156876003

IUPACtert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1
InChIInChI=1S/C25H25F3N4O6S/c1-25(2,3)38-24(34)29-21(15-5-4-6-17(26)11-15)22(33)31-12-16-13-32(30-20(16)14-31)39(35,36)19-9-7-18(8-10-19)37-23(27)28/h4-11,13,21,23H,12,14H2,1-3H3,(H,29,34)
InChIKeyFFVKXZPALLNRRJ-UHFFFAOYSA-N
MW566.56 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate (PubChem CID 156876003) has the molecular formula C25H25F3N4O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate
PubChem CID156876003
Molecular FormulaC25H25F3N4O6S
Molecular Weight566.56 g/mol
Exact Mass566.14
IUPAC Nametert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1
InChIInChI=1S/C25H25F3N4O6S/c1-25(2,3)38-24(34)29-21(15-5-4-6-17(26)11-15)22(33)31-12-16-13-32(30-20(16)14-31)39(35,36)19-9-7-18(8-10-19)37-23(27)28/h4-11,13,21,23H,12,14H2,1-3H3,(H,29,34)
InChIKeyFFVKXZPALLNRRJ-UHFFFAOYSA-N
XLogP3.97
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate (CID 156876003) is tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is FFVKXZPALLNRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6S/c1-25(2,3)38-24(34)29-21(15-5-4-6-17(26)11-15)22(33)31-12-16-13-32(30-20(16)14-31)39(35,36)19-9-7-18(8-10-19)37-23(27)28/h4-11,13,21,23H,12,14H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 566.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(3-fluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 156876003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).