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

C20H22F2N6O3S — CID 171349481

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESCn1ccnc1S(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H22F2N6O3S/c1-26-5-4-24-20(26)32(29,30)28-18-10-27(9-12(18)8-25-28)14-7-17(23)19(31-11-14)15-6-13(21)2-3-16(15)22/h2-6,8,14,17,19H,7,9-11,23H2,1H3/t14-,17+,19-/m1/s1
InChIKeyJZICYJBHKSJXED-DKSSEZFCSA-N
MW464.50 g/mol
LogP1.30
Rot. Bonds4

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (PubChem CID 171349481) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
PubChem CID171349481
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESCn1ccnc1S(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H22F2N6O3S/c1-26-5-4-24-20(26)32(29,30)28-18-10-27(9-12(18)8-25-28)14-7-17(23)19(31-11-14)15-6-13(21)2-3-16(15)22/h2-6,8,14,17,19H,7,9-11,23H2,1H3/t14-,17+,19-/m1/s1
InChIKeyJZICYJBHKSJXED-DKSSEZFCSA-N
XLogP1.30
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (CID 171349481) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-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-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is Cn1ccnc1S(=O)(=O)n1ncc2c1CN([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-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The InChIKey is JZICYJBHKSJXED-DKSSEZFCSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-26-5-4-24-20(26)32(29,30)28-18-10-27(9-12(18)8-25-28)14-7-17(23)19(31-11-14)15-6-13(21)2-3-16(15)22/h2-6,8,14,17,19H,7,9-11,23H2,1H3/t14-,17+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine has a molecular weight of 464.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-2-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 171349481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).