1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C23H33F3N8O — CID 155270110

IUPAC1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CN(CC(C)C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C23H33F3N8O/c1-15(2)11-32-12-17(13-32)34-14-19(16(3)31-34)29-22-28-10-18(23(24,25)26)21(30-22)27-7-5-9-33-8-4-6-20(33)35/h10,14-15,17H,4-9,11-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyYNNQJRXZVHNKPK-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.68
Rot. Bonds10

About 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155270110) has the molecular formula C23H33F3N8O and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155270110
Molecular FormulaC23H33F3N8O
Molecular Weight494.57 g/mol
Exact Mass494.27
IUPAC Name1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CN(CC(C)C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C23H33F3N8O/c1-15(2)11-32-12-17(13-32)34-14-19(16(3)31-34)29-22-28-10-18(23(24,25)26)21(30-22)27-7-5-9-33-8-4-6-20(33)35/h10,14-15,17H,4-9,11-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyYNNQJRXZVHNKPK-UHFFFAOYSA-N
XLogP3.68
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155270110) is 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1nn(C2CN(CC(C)C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is YNNQJRXZVHNKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O/c1-15(2)11-32-12-17(13-32)34-14-19(16(3)31-34)29-22-28-10-18(23(24,25)26)21(30-22)27-7-5-9-33-8-4-6-20(33)35/h10,14-15,17H,4-9,11-13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 494.57 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155270110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).