1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone

C19H20F5N5O3S — CID 84973167

IUPAC1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(C(=O)C(F)(F)F)C1)C2
InChIInChI=1S/C19H20F5N5O3S/c1-33(31,32)29-7-10-6-27(9-16(10)26-29)12-5-15(25)17(13-4-11(20)2-3-14(13)21)28(8-12)18(30)19(22,23)24/h2-4,7,12,15,17H,5-6,8-9,25H2,1H3/t12-,15+,17?/m1/s1
InChIKeySYBHWIRXQDEIKQ-AIMZMQLPSA-N
MW493.46 g/mol
LogP1.52
Rot. Bonds3

About 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 84973167) has the molecular formula C19H20F5N5O3S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID84973167
Molecular FormulaC19H20F5N5O3S
Molecular Weight493.46 g/mol
Exact Mass493.12
IUPAC Name1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(C(=O)C(F)(F)F)C1)C2
InChIInChI=1S/C19H20F5N5O3S/c1-33(31,32)29-7-10-6-27(9-16(10)26-29)12-5-15(25)17(13-4-11(20)2-3-14(13)21)28(8-12)18(30)19(22,23)24/h2-4,7,12,15,17H,5-6,8-9,25H2,1H3/t12-,15+,17?/m1/s1
InChIKeySYBHWIRXQDEIKQ-AIMZMQLPSA-N
XLogP1.52
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 84973167) is 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(C(=O)C(F)(F)F)C1)C2.
What is the InChIKey of 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SYBHWIRXQDEIKQ-AIMZMQLPSA-N. The full InChI is InChI=1S/C19H20F5N5O3S/c1-33(31,32)29-7-10-6-27(9-16(10)26-29)12-5-15(25)17(13-4-11(20)2-3-14(13)21)28(8-12)18(30)19(22,23)24/h2-4,7,12,15,17H,5-6,8-9,25H2,1H3/t12-,15+,17?/m1/s1.
What are the key properties of 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 493.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 84973167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).