(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C17H19F3N4O — CID 56656060

IUPAC(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1c2c(nn1C)CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C17H19F3N4O/c1-9-12-7-24(8-16(12)22-23(9)2)17(25)5-11(21)3-10-4-14(19)15(20)6-13(10)18/h4,6,11H,3,5,7-8,21H2,1-2H3/t11-/m1/s1
InChIKeyJWTNXCPJKGFXEI-LLVKDONJSA-N
MW352.36 g/mol
LogP1.95
Rot. Bonds4

About (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 56656060) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID56656060
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1c2c(nn1C)CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C17H19F3N4O/c1-9-12-7-24(8-16(12)22-23(9)2)17(25)5-11(21)3-10-4-14(19)15(20)6-13(10)18/h4,6,11H,3,5,7-8,21H2,1-2H3/t11-/m1/s1
InChIKeyJWTNXCPJKGFXEI-LLVKDONJSA-N
XLogP1.95
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 56656060) is (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is Cc1c2c(nn1C)CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is JWTNXCPJKGFXEI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-9-12-7-24(8-16(12)22-23(9)2)17(25)5-11(21)3-10-4-14(19)15(20)6-13(10)18/h4,6,11H,3,5,7-8,21H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 352.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2,3-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 56656060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).