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

C24H24F3N3O4S — CID 118479053

IUPAC(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1
InChIInChI=1S/C24H24F3N3O4S/c1-15(2)35(32,33)19-9-10-22(34-16(3)24(25,26)27)20(11-19)23(31)29-12-17-13-30(28-21(17)14-29)18-7-5-4-6-8-18/h4-11,13,15-16H,12,14H2,1-3H3/t16-/m0/s1
InChIKeyYDEWBMPAQSXMRD-INIZCTEOSA-N
MW507.53 g/mol
LogP4.54
Rot. Bonds6

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

(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 118479053) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID118479053
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1
InChIInChI=1S/C24H24F3N3O4S/c1-15(2)35(32,33)19-9-10-22(34-16(3)24(25,26)27)20(11-19)23(31)29-12-17-13-30(28-21(17)14-29)18-7-5-4-6-8-18/h4-11,13,15-16H,12,14H2,1-3H3/t16-/m0/s1
InChIKeyYDEWBMPAQSXMRD-INIZCTEOSA-N
XLogP4.54
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

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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
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(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
[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
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479000
[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118479038
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479123

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 118479053) is (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is CC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1.
What is the InChIKey of (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is YDEWBMPAQSXMRD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-15(2)35(32,33)19-9-10-22(34-16(3)24(25,26)27)20(11-19)23(31)29-12-17-13-30(28-21(17)14-29)18-7-5-4-6-8-18/h4-11,13,15-16H,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 507.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 118479053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).