[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone

C22H20F3N3O4S — CID 118478999

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H20F3N3O4S/c1-14(22(23,24)25)32-20-9-8-17(33(2,30)31)10-18(20)21(29)27-11-15-12-28(26-19(15)13-27)16-6-4-3-5-7-16/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyFLOKUNMZCPFDCT-AWEZNQCLSA-N
MW479.48 g/mol
LogP3.76
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (PubChem CID 118478999) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
PubChem CID118478999
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1)C(F)(F)F
InChIInChI=1S/C22H20F3N3O4S/c1-14(22(23,24)25)32-20-9-8-17(33(2,30)31)10-18(20)21(29)27-11-15-12-28(26-19(15)13-27)16-6-4-3-5-7-16/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyFLOKUNMZCPFDCT-AWEZNQCLSA-N
XLogP3.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11597407
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(6-trifluoromethylpyridin-3-yl)-piperazin-1-yl]-methanone
CID 46837246
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(6-(trifluoromethyl)-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)methanone
CID 53319952
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(2-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53321256
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323870
(2-isopropoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323918
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118478927
[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478972
[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478994
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479000

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (CID 118478999) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The InChIKey is FLOKUNMZCPFDCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-14(22(23,24)25)32-20-9-8-17(33(2,30)31)10-18(20)21(29)27-11-15-12-28(26-19(15)13-27)16-6-4-3-5-7-16/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone has a molecular weight of 479.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 118478999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).