(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

C19H22F2N4O2S — CID 72725146

IUPAC(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
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@@H]3C[C@@H]31)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-PQYPPTLTSA-N
MW408.47 g/mol
LogP1.80
Rot. Bonds3

About (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

(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 (PubChem CID 72725146) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72725146
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name(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
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@@H]3C[C@@H]31)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-PQYPPTLTSA-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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)[C@@H]3C[C@@H]31)C2.
What is the InChIKey of (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?
The InChIKey is NORORCDJGLSGLA-PQYPPTLTSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 72725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).