1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C23H33F3N8O — CID 155270312

IUPAC1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C)n2)C1
InChIInChI=1S/C23H33F3N8O/c1-3-32-12-8-17(14-32)34-15-19(16(2)31-34)29-22-28-13-18(23(24,25)26)21(30-22)27-9-6-11-33-10-5-4-7-20(33)35/h13,15,17H,3-12,14H2,1-2H3,(H2,27,28,29,30)
InChIKeyVCIPLTOCWGHNIC-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.83
Rot. Bonds9

About 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270312) has the molecular formula C23H33F3N8O and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270312
Molecular FormulaC23H33F3N8O
Molecular Weight494.57 g/mol
Exact Mass494.27
IUPAC Name1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C)n2)C1
InChIInChI=1S/C23H33F3N8O/c1-3-32-12-8-17(14-32)34-15-19(16(2)31-34)29-22-28-13-18(23(24,25)26)21(30-22)27-9-6-11-33-10-5-4-7-20(33)35/h13,15,17H,3-12,14H2,1-2H3,(H2,27,28,29,30)
InChIKeyVCIPLTOCWGHNIC-UHFFFAOYSA-N
XLogP3.83
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.83
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-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270312) is 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C)n2)C1.
What is the InChIKey of 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is VCIPLTOCWGHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O/c1-3-32-12-8-17(14-32)34-15-19(16(2)31-34)29-22-28-13-18(23(24,25)26)21(30-22)27-9-6-11-33-10-5-4-7-20(33)35/h13,15,17H,3-12,14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 494.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).