[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C19H24ClF3N4O3 — CID 126720520

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(CNC2)C1.Cl
InChIInChI=1S/C19H23F3N4O3.ClH/c1-18(2,3)16(27)25-14-4-13(19(20,21)22)7-24-15(14)10-29-17(28)26-8-11-5-23-6-12(11)9-26;/h4,7,23H,5-6,8-10H2,1-3H3,(H,25,27);1H
InChIKeyFBDLXNJPUHMEDK-UHFFFAOYSA-N
MW448.87 g/mol
LogP3.36
Rot. Bonds3

About [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 126720520) has the molecular formula C19H24ClF3N4O3 and a molecular weight of 448.87 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
PubChem CID126720520
Molecular FormulaC19H24ClF3N4O3
Molecular Weight448.87 g/mol
Exact Mass448.15
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(CNC2)C1.Cl
InChIInChI=1S/C19H23F3N4O3.ClH/c1-18(2,3)16(27)25-14-4-13(19(20,21)22)7-24-15(14)10-29-17(28)26-8-11-5-23-6-12(11)9-26;/h4,7,23H,5-6,8-10H2,1-3H3,(H,25,27);1H
InChIKeyFBDLXNJPUHMEDK-UHFFFAOYSA-N
XLogP3.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 126720520) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(CNC2)C1.Cl.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The InChIKey is FBDLXNJPUHMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3.ClH/c1-18(2,3)16(27)25-14-4-13(19(20,21)22)7-24-15(14)10-29-17(28)26-8-11-5-23-6-12(11)9-26;/h4,7,23H,5-6,8-10H2,1-3H3,(H,25,27);1H.
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 448.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 126720520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).