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

C21H17F5N4O3S — CID 156875684

IUPAC2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H17F5N4O3S/c22-20(23)32-14-4-6-16(7-5-14)34-30-10-13-9-29(11-17(13)28-30)19(31)18(27)12-2-1-3-15(8-12)33-21(24,25)26/h1-8,10,18,20H,9,11,27H2
InChIKeyJXDUKIUWWQYERF-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.48
Rot. Bonds7

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

2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 156875684) has the molecular formula C21H17F5N4O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID156875684
Molecular FormulaC21H17F5N4O3S
Molecular Weight500.45 g/mol
Exact Mass500.09
IUPAC Name2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H17F5N4O3S/c22-20(23)32-14-4-6-16(7-5-14)34-30-10-13-9-29(11-17(13)28-30)19(31)18(27)12-2-1-3-15(8-12)33-21(24,25)26/h1-8,10,18,20H,9,11,27H2
InChIKeyJXDUKIUWWQYERF-UHFFFAOYSA-N
XLogP4.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 156875684) is 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]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-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone is NC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JXDUKIUWWQYERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O3S/c22-20(23)32-14-4-6-16(7-5-14)34-30-10-13-9-29(11-17(13)28-30)19(31)18(27)12-2-1-3-15(8-12)33-21(24,25)26/h1-8,10,18,20H,9,11,27H2.
What are the key properties of 2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 500.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 156875684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).