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

C20H22F2N6O3S — CID 127035081

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESCn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIInChI=1S/C20H22F2N6O3S/c1-26-9-19(24-11-26)32(29,30)28-18-8-27(7-12(18)6-25-28)14-5-17(23)20(31-10-14)15-4-13(21)2-3-16(15)22/h2-4,6,9,11,14,17,20H,5,7-8,10,23H2,1H3/t14-,17+,20-/m1/s1
InChIKeyXDHIASBVSHJROH-CFLQYTFWSA-N
MW464.50 g/mol
LogP1.30
Rot. Bonds4

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-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-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (PubChem CID 127035081) 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-4-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-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
PubChem CID127035081
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESCn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIInChI=1S/C20H22F2N6O3S/c1-26-9-19(24-11-26)32(29,30)28-18-8-27(7-12(18)6-25-28)14-5-17(23)20(31-10-14)15-4-13(21)2-3-16(15)22/h2-4,6,9,11,14,17,20H,5,7-8,10,23H2,1H3/t14-,17+,20-/m1/s1
InChIKeyXDHIASBVSHJROH-CFLQYTFWSA-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-4-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-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (CID 127035081) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-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-4-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-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is Cn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The InChIKey is XDHIASBVSHJROH-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-26-9-19(24-11-26)32(29,30)28-18-8-27(7-12(18)6-25-28)14-5-17(23)20(31-10-14)15-4-13(21)2-3-16(15)22/h2-4,6,9,11,14,17,20H,5,7-8,10,23H2,1H3/t14-,17+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(1-methylimidazol-4-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-4-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-4-yl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 127035081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).