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

C21H18F4N4O4S — CID 118478994

IUPAC[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H18F4N4O4S/c1-12(21(23,24)25)33-19-4-3-16(34(2,31)32)6-17(19)20(30)28-9-13-10-29(27-18(13)11-28)15-5-14(22)7-26-8-15/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyAAMMWJACZPQZNL-LBPRGKRZSA-N
MW498.46 g/mol
LogP3.30
Rot. Bonds5

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

[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 118478994) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID118478994
Molecular FormulaC21H18F4N4O4S
Molecular Weight498.46 g/mol
Exact Mass498.10
IUPAC Name[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H18F4N4O4S/c1-12(21(23,24)25)33-19-4-3-16(34(2,31)32)6-17(19)20(30)28-9-13-10-29(27-18(13)11-28)15-5-14(22)7-26-8-15/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyAAMMWJACZPQZNL-LBPRGKRZSA-N
XLogP3.30
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 118478994) is [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F.
What is the InChIKey of [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is AAMMWJACZPQZNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F4N4O4S/c1-12(21(23,24)25)33-19-4-3-16(34(2,31)32)6-17(19)20(30)28-9-13-10-29(27-18(13)11-28)15-5-14(22)7-26-8-15/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 498.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 118478994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).