(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine

C19H22F2N4O2S — CID 118298653

IUPAC(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@H]3CC13)C2
InChIInChI=1S/C19H22F2N4O2S/c1-28(26,27)25-8-10-7-24(9-17(10)23-25)18-6-16(22)19(13-5-12(13)18)14-4-11(20)2-3-15(14)21/h2-4,8,12-13,16,18-19H,5-7,9,22H2,1H3/t12?,13-,16-,18+,19+/m0/s1
InChIKeyNORORCDJGLSGLA-FHMWVCGBSA-N
MW408.47 g/mol
LogP1.80
Rot. Bonds3

About (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine

(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine (PubChem CID 118298653) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine.

Molecular Properties

Compound Name(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine
PubChem CID118298653
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@H]3CC13)C2
InChIInChI=1S/C19H22F2N4O2S/c1-28(26,27)25-8-10-7-24(9-17(10)23-25)18-6-16(22)19(13-5-12(13)18)14-4-11(20)2-3-15(14)21/h2-4,8,12-13,16,18-19H,5-7,9,22H2,1H3/t12?,13-,16-,18+,19+/m0/s1
InChIKeyNORORCDJGLSGLA-FHMWVCGBSA-N
XLogP1.80
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine
CID 72725146
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetic acid
CID 67977957
(2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol
CID 67977953
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine;2-hydroxybutanedioic acid
CID 174959006
(2R,3S)-2-(2,5-difluorophenyl)-5-[2-(trideuteriomethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 162641318
(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
CID 70937923
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-2-sulfonamide
CID 141473644
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
CID 51039884
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine
CID 129048622
1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]azetidin-3-ol
CID 130288752

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine?
The IUPAC name of (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine (CID 118298653) is (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine.
What is the SMILES notation for (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine?
The canonical SMILES for (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@H]3CC13)C2.
What is the InChIKey of (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine?
The InChIKey is NORORCDJGLSGLA-FHMWVCGBSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-28(26,27)25-8-10-7-24(9-17(10)23-25)18-6-16(22)19(13-5-12(13)18)14-4-11(20)2-3-15(14)21/h2-4,8,12-13,16,18-19H,5-7,9,22H2,1H3/t12?,13-,16-,18+,19+/m0/s1.
What are the key properties of (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine?
(1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine has a molecular weight of 408.47 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)bicyclo[4.1.0]heptan-3-amine is sourced from PubChem (CID 118298653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).