2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone

C20H17F3N4O2S — CID 156875776

IUPAC2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F
InChIInChI=1S/C20H17F3N4O2S/c21-16-4-2-1-3-15(16)18(24)19(28)26-9-12-10-27(25-17(12)11-26)30-14-7-5-13(6-8-14)29-20(22)23/h1-8,10,18,20H,9,11,24H2
InChIKeyFMWRBNTWXULNJG-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.72
Rot. Bonds6

About 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone

2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 156875776) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID156875776
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F
InChIInChI=1S/C20H17F3N4O2S/c21-16-4-2-1-3-15(16)18(24)19(28)26-9-12-10-27(25-17(12)11-26)30-14-7-5-13(6-8-14)29-20(22)23/h1-8,10,18,20H,9,11,24H2
InChIKeyFMWRBNTWXULNJG-UHFFFAOYSA-N
XLogP3.72
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (CID 156875776) is 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is NC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F.
What is the InChIKey of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is FMWRBNTWXULNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c21-16-4-2-1-3-15(16)18(24)19(28)26-9-12-10-27(25-17(12)11-26)30-14-7-5-13(6-8-14)29-20(22)23/h1-8,10,18,20H,9,11,24H2.
What are the key properties of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 434.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 156875776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).