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

C19H23F2N5O2S — CID 51039884

IUPAC(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CN[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O2S/c20-12-1-4-16(21)15(5-12)19-17(22)6-13(7-23-19)25-8-11-9-26(24-18(11)10-25)29(27,28)14-2-3-14/h1,4-5,9,13-14,17,19,23H,2-3,6-8,10,22H2/t13-,17+,19-/m1/s1
InChIKeyYATMCLCMWUXBLZ-XVGQJIODSA-N
MW423.49 g/mol
LogP1.25
Rot. Bonds4

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

(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine (PubChem CID 51039884) has the molecular formula C19H23F2N5O2S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
PubChem CID51039884
Molecular FormulaC19H23F2N5O2S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CN[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O2S/c20-12-1-4-16(21)15(5-12)19-17(22)6-13(7-23-19)25-8-11-9-26(24-18(11)10-25)29(27,28)14-2-3-14/h1,4-5,9,13-14,17,19,23H,2-3,6-8,10,22H2/t13-,17+,19-/m1/s1
InChIKeyYATMCLCMWUXBLZ-XVGQJIODSA-N
XLogP1.25
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine?
The IUPAC name of (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine (CID 51039884) is (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine?
The canonical SMILES for (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CN[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine?
The InChIKey is YATMCLCMWUXBLZ-XVGQJIODSA-N. The full InChI is InChI=1S/C19H23F2N5O2S/c20-12-1-4-16(21)15(5-12)19-17(22)6-13(7-23-19)25-8-11-9-26(24-18(11)10-25)29(27,28)14-2-3-14/h1,4-5,9,13-14,17,19,23H,2-3,6-8,10,22H2/t13-,17+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine?
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine has a molecular weight of 423.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine is sourced from PubChem (CID 51039884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).