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

C24H35F3N8O — CID 155270428

IUPAC1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C24H35F3N8O/c1-18-20(17-35(32-18)15-7-12-33-10-4-5-11-33)30-23-29-16-19(24(25,26)27)22(31-23)28-9-6-14-34-13-3-2-8-21(34)36/h16-17H,2-15H2,1H3,(H2,28,29,30,31)
InChIKeyVBMARCDTQMNCCO-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.04
Rot. Bonds11

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

1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270428) has the molecular formula C24H35F3N8O and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270428
Molecular FormulaC24H35F3N8O
Molecular Weight508.59 g/mol
Exact Mass508.29
IUPAC Name1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C24H35F3N8O/c1-18-20(17-35(32-18)15-7-12-33-10-4-5-11-33)30-23-29-16-19(24(25,26)27)22(31-23)28-9-6-14-34-13-3-2-8-21(34)36/h16-17H,2-15H2,1H3,(H2,28,29,30,31)
InChIKeyVBMARCDTQMNCCO-UHFFFAOYSA-N
XLogP4.04
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.04
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-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270428) is 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is VBMARCDTQMNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N8O/c1-18-20(17-35(32-18)15-7-12-33-10-4-5-11-33)30-23-29-16-19(24(25,26)27)22(31-23)28-9-6-14-34-13-3-2-8-21(34)36/h16-17H,2-15H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 508.59 g/mol, XLogP of 4.04, 11 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-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).