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

C20H21F5N4O3S — CID 118613809

IUPAC(2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-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)C4CC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F5N4O3S/c21-11-1-4-14(22)13(5-11)18-15(26)6-17(19(32-18)20(23,24)25)28-7-10-8-29(27-16(10)9-28)33(30,31)12-2-3-12/h1,4-5,8,12,15,17-19H,2-3,6-7,9,26H2/t15-,17+,18+,19-/m0/s1
InChIKeyOUQPXVIUNRRSBS-AITUJVMLSA-N
MW492.47 g/mol
LogP2.61
Rot. Bonds4

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

(2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 118613809) has the molecular formula C20H21F5N4O3S and a molecular weight of 492.47 g/mol. Its IUPAC name is (2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine
PubChem CID118613809
Molecular FormulaC20H21F5N4O3S
Molecular Weight492.47 g/mol
Exact Mass492.13
IUPAC Name(2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-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)C4CC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F5N4O3S/c21-11-1-4-14(22)13(5-11)18-15(26)6-17(19(32-18)20(23,24)25)28-7-10-8-29(27-16(10)9-28)33(30,31)12-2-3-12/h1,4-5,8,12,15,17-19H,2-3,6-7,9,26H2/t15-,17+,18+,19-/m0/s1
InChIKeyOUQPXVIUNRRSBS-AITUJVMLSA-N
XLogP2.61
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine (CID 118613809) is (2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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)C4CC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
The InChIKey is OUQPXVIUNRRSBS-AITUJVMLSA-N. The full InChI is InChI=1S/C20H21F5N4O3S/c21-11-1-4-14(22)13(5-11)18-15(26)6-17(19(32-18)20(23,24)25)28-7-10-8-29(27-16(10)9-28)33(30,31)12-2-3-12/h1,4-5,8,12,15,17-19H,2-3,6-7,9,26H2/t15-,17+,18+,19-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine?
(2R,3S,5R,6S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 492.47 g/mol, XLogP of 2.61, 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-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 118613809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).