(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

C18H22F2N4O3S — CID 144979130

IUPAC(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESC[C@H]1O[C@H](c2cc(F)ccc2F)[C@@H](N)C[C@H]1N1Cc2cnn(S(C)(=O)=O)c2C1
InChIInChI=1S/C18H22F2N4O3S/c1-10-16(23-8-11-7-22-24(17(11)9-23)28(2,25)26)6-15(21)18(27-10)13-5-12(19)3-4-14(13)20/h3-5,7,10,15-16,18H,6,8-9,21H2,1-2H3/t10-,15+,16-,18-/m1/s1
InChIKeyXHUDASVMQMSJPB-OHHLFZMTSA-N
MW412.46 g/mol
LogP1.53
Rot. Bonds3

About (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 144979130) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID144979130
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESC[C@H]1O[C@H](c2cc(F)ccc2F)[C@@H](N)C[C@H]1N1Cc2cnn(S(C)(=O)=O)c2C1
InChIInChI=1S/C18H22F2N4O3S/c1-10-16(23-8-11-7-22-24(17(11)9-23)28(2,25)26)6-15(21)18(27-10)13-5-12(19)3-4-14(13)20/h3-5,7,10,15-16,18H,6,8-9,21H2,1-2H3/t10-,15+,16-,18-/m1/s1
InChIKeyXHUDASVMQMSJPB-OHHLFZMTSA-N
XLogP1.53
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 144979130) is (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is C[C@H]1O[C@H](c2cc(F)ccc2F)[C@@H](N)C[C@H]1N1Cc2cnn(S(C)(=O)=O)c2C1.
What is the InChIKey of (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is XHUDASVMQMSJPB-OHHLFZMTSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-10-16(23-8-11-7-22-24(17(11)9-23)28(2,25)26)6-15(21)18(27-10)13-5-12(19)3-4-14(13)20/h3-5,7,10,15-16,18H,6,8-9,21H2,1-2H3/t10-,15+,16-,18-/m1/s1.
What are the key properties of (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 412.46 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 144979130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).