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

C19H22F3N5O2S — CID 67977920

IUPAC(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CNC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O2S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(6-24-19)26-7-10-8-27(25-18(10)9-26)30(28,29)12-1-2-12/h4-5,8,11-12,17,19,24H,1-3,6-7,9,23H2/t11-,17+,19?/m1/s1
InChIKeyBGOQVBLKHZYDSL-HCUPATASSA-N
MW441.48 g/mol
LogP1.39
Rot. Bonds4

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

(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine (PubChem CID 67977920) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
PubChem CID67977920
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CNC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H22F3N5O2S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(6-24-19)26-7-10-8-27(25-18(10)9-26)30(28,29)12-1-2-12/h4-5,8,11-12,17,19,24H,1-3,6-7,9,23H2/t11-,17+,19?/m1/s1
InChIKeyBGOQVBLKHZYDSL-HCUPATASSA-N
XLogP1.39
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The IUPAC name of (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine (CID 67977920) is (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CNC1c1cc(F)c(F)cc1F.
What is the InChIKey of (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
The InChIKey is BGOQVBLKHZYDSL-HCUPATASSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c20-14-5-16(22)15(21)4-13(14)19-17(23)3-11(6-24-19)26-7-10-8-27(25-18(10)9-26)30(28,29)12-1-2-12/h4-5,8,11-12,17,19,24H,1-3,6-7,9,23H2/t11-,17+,19?/m1/s1.
What are the key properties of (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine?
(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine has a molecular weight of 441.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine is sourced from PubChem (CID 67977920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).