(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine

C22H25F5N4O3S — CID 118613813

IUPAC(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H25F5N4O3S/c23-13-5-6-16(24)15(7-13)20-17(28)8-19(21(34-20)22(25,26)27)30-9-12-10-31(29-18(12)11-30)35(32,33)14-3-1-2-4-14/h5-7,10,14,17,19-21H,1-4,8-9,11,28H2/t17-,19+,20+,21-/m0/s1
InChIKeyUKRLYOTZOLDCAS-KCLUMXDGSA-N
MW520.52 g/mol
LogP3.39
Rot. Bonds4

About (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine

(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 118613813) has the molecular formula C22H25F5N4O3S and a molecular weight of 520.52 g/mol. Its IUPAC name is (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
PubChem CID118613813
Molecular FormulaC22H25F5N4O3S
Molecular Weight520.52 g/mol
Exact Mass520.16
IUPAC Name(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H25F5N4O3S/c23-13-5-6-16(24)15(7-13)20-17(28)8-19(21(34-20)22(25,26)27)30-9-12-10-31(29-18(12)11-30)35(32,33)14-3-1-2-4-14/h5-7,10,14,17,19-21H,1-4,8-9,11,28H2/t17-,19+,20+,21-/m0/s1
InChIKeyUKRLYOTZOLDCAS-KCLUMXDGSA-N
XLogP3.39
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (CID 118613813) is (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
The InChIKey is UKRLYOTZOLDCAS-KCLUMXDGSA-N. The full InChI is InChI=1S/C22H25F5N4O3S/c23-13-5-6-16(24)15(7-13)20-17(28)8-19(21(34-20)22(25,26)27)30-9-12-10-31(29-18(12)11-30)35(32,33)14-3-1-2-4-14/h5-7,10,14,17,19-21H,1-4,8-9,11,28H2/t17-,19+,20+,21-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
(2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 520.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 118613813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).