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

C21H29F3N8O — CID 155270079

IUPAC1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C21H29F3N8O/c1-14-17(13-32(29-14)15-6-10-30(2)12-15)27-20-26-11-16(21(22,23)24)19(28-20)25-7-4-9-31-8-3-5-18(31)33/h11,13,15H,3-10,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyAXOZWUHMRJNUBE-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.04
Rot. Bonds8

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

1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155270079) has the molecular formula C21H29F3N8O and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155270079
Molecular FormulaC21H29F3N8O
Molecular Weight466.51 g/mol
Exact Mass466.24
IUPAC Name1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C21H29F3N8O/c1-14-17(13-32(29-14)15-6-10-30(2)12-15)27-20-26-11-16(21(22,23)24)19(28-20)25-7-4-9-31-8-3-5-18(31)33/h11,13,15H,3-10,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyAXOZWUHMRJNUBE-UHFFFAOYSA-N
XLogP3.04
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.04
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-methylpyrrolidin-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-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155270079) is 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is AXOZWUHMRJNUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O/c1-14-17(13-32(29-14)15-6-10-30(2)12-15)27-20-26-11-16(21(22,23)24)19(28-20)25-7-4-9-31-8-3-5-18(31)33/h11,13,15H,3-10,12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 466.51 g/mol, XLogP of 3.04, 8 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-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).