1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

C17H17F3N4O2 — CID 177168126

IUPAC1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC(C4)C3)n2)C1=O
InChIInChI=1S/C17H17F3N4O2/c1-9-4-14(25)24(16(9)26)22-13-3-2-12(17(18,19)20)15(21-13)23-7-10-5-11(6-10)8-23/h2-4,10-11H,5-8H2,1H3,(H,21,22)
InChIKeyZWURIOYQQFJQDW-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.59
Rot. Bonds3

About 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 177168126) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
PubChem CID177168126
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC(C4)C3)n2)C1=O
InChIInChI=1S/C17H17F3N4O2/c1-9-4-14(25)24(16(9)26)22-13-3-2-12(17(18,19)20)15(21-13)23-7-10-5-11(6-10)8-23/h2-4,10-11H,5-8H2,1H3,(H,21,22)
InChIKeyZWURIOYQQFJQDW-UHFFFAOYSA-N
XLogP2.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-[[6-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167959
1-[[6-(2-Azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177167965
3-Methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167968
1-[[6-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2H-pyrrol-5-one
CID 177167991
1-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168013
1-[[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168027
1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168054
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168064
3-Methyl-1-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168127
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168134
3-Methyl-1-[[6-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168140
1-[[6-(Dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168147

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (CID 177168126) is 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC(C4)C3)n2)C1=O.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is ZWURIOYQQFJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-9-4-14(25)24(16(9)26)22-13-3-2-12(17(18,19)20)15(21-13)23-7-10-5-11(6-10)8-23/h2-4,10-11H,5-8H2,1H3,(H,21,22).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 366.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).