(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C22H27F3N6O — CID 145316160

IUPAC(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESNc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)20-7-19(29-5-1-2-6-29)4-3-15(20)9-28-10-16-12-30(13-17(16)11-28)21(32)31-14-18(26)8-27-31/h3-4,7-8,14,16-17H,1-2,5-6,9-13,26H2
InChIKeyGDFQSSDZSXASJT-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.12
Rot. Bonds3

About (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 145316160) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID145316160
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESNc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)20-7-19(29-5-1-2-6-29)4-3-15(20)9-28-10-16-12-30(13-17(16)11-28)21(32)31-14-18(26)8-27-31/h3-4,7-8,14,16-17H,1-2,5-6,9-13,26H2
InChIKeyGDFQSSDZSXASJT-UHFFFAOYSA-N
XLogP3.12
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 145316160) is (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Nc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1.
What is the InChIKey of (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is GDFQSSDZSXASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-22(24,25)20-7-19(29-5-1-2-6-29)4-3-15(20)9-28-10-16-12-30(13-17(16)11-28)21(32)31-14-18(26)8-27-31/h3-4,7-8,14,16-17H,1-2,5-6,9-13,26H2.
What are the key properties of (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 448.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 145316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).