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

C18H22F2N4O3S — CID 122493940

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESCc1nn(S(C)(=O)=O)c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H22F2N4O3S/c1-10-14-7-23(8-17(14)24(22-10)28(2,25)26)12-6-16(21)18(27-9-12)13-5-11(19)3-4-15(13)20/h3-5,12,16,18H,6-9,21H2,1-2H3/t12-,16+,18-/m1/s1
InChIKeyWHADQFKVFMZJKN-PZPSRYQVSA-N
MW412.46 g/mol
LogP1.45
Rot. Bonds3

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 122493940) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID122493940
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESCc1nn(S(C)(=O)=O)c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H22F2N4O3S/c1-10-14-7-23(8-17(14)24(22-10)28(2,25)26)12-6-16(21)18(27-9-12)13-5-11(19)3-4-15(13)20/h3-5,12,16,18H,6-9,21H2,1-2H3/t12-,16+,18-/m1/s1
InChIKeyWHADQFKVFMZJKN-PZPSRYQVSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 73346174
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
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(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
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Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209134
(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209244
(2R,3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209246
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 72722440
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 122493940) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is Cc1nn(S(C)(=O)=O)c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is WHADQFKVFMZJKN-PZPSRYQVSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-10-14-7-23(8-17(14)24(22-10)28(2,25)26)12-6-16(21)18(27-9-12)13-5-11(19)3-4-15(13)20/h3-5,12,16,18H,6-9,21H2,1-2H3/t12-,16+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-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 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 122493940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).