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

C25H37F3N8O — CID 155270040

IUPAC1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C25H37F3N8O/c1-19-21(18-36(33-19)16-8-13-34-11-5-6-12-34)31-24-30-17-20(25(26,27)28)23(32-24)29-10-7-15-35-14-4-2-3-9-22(35)37/h17-18H,2-16H2,1H3,(H2,29,30,31,32)
InChIKeyFXYBKGJLPQFEDS-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.43
Rot. Bonds11

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

1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 155270040) has the molecular formula C25H37F3N8O and a molecular weight of 522.62 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]azepan-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]azepan-2-one
PubChem CID155270040
Molecular FormulaC25H37F3N8O
Molecular Weight522.62 g/mol
Exact Mass522.30
IUPAC Name1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESCc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C25H37F3N8O/c1-19-21(18-36(33-19)16-8-13-34-11-5-6-12-34)31-24-30-17-20(25(26,27)28)23(32-24)29-10-7-15-35-14-4-2-3-9-22(35)37/h17-18H,2-16H2,1H3,(H2,29,30,31,32)
InChIKeyFXYBKGJLPQFEDS-UHFFFAOYSA-N
XLogP4.43
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]azepan-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]azepan-2-one (CID 155270040) is 1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-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]azepan-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]azepan-2-one is Cc1nn(CCCN2CCCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=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]azepan-2-one?
The InChIKey is FXYBKGJLPQFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N8O/c1-19-21(18-36(33-19)16-8-13-34-11-5-6-12-34)31-24-30-17-20(25(26,27)28)23(32-24)29-10-7-15-35-14-4-2-3-9-22(35)37/h17-18H,2-16H2,1H3,(H2,29,30,31,32).
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]azepan-2-one?
1-[3-[[2-[[3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 522.62 g/mol, XLogP of 4.43, 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]azepan-2-one is sourced from PubChem (CID 155270040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).