1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C25H35F3N8O — CID 155270090

IUPAC1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C25H35F3N8O/c1-16-21(15-36(33-16)19-12-17-7-8-18(13-19)34(17)2)31-24-30-14-20(25(26,27)28)23(32-24)29-9-5-11-35-10-4-3-6-22(35)37/h14-15,17-19H,3-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyLTVBAXHRVDZURR-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.36
Rot. Bonds8

About 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270090) has the molecular formula C25H35F3N8O and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270090
Molecular FormulaC25H35F3N8O
Molecular Weight520.60 g/mol
Exact Mass520.29
IUPAC Name1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C25H35F3N8O/c1-16-21(15-36(33-16)19-12-17-7-8-18(13-19)34(17)2)31-24-30-14-20(25(26,27)28)23(32-24)29-9-5-11-35-10-4-3-6-22(35)37/h14-15,17-19H,3-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyLTVBAXHRVDZURR-UHFFFAOYSA-N
XLogP4.36
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.36
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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270090) is 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is LTVBAXHRVDZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O/c1-16-21(15-36(33-16)19-12-17-7-8-18(13-19)34(17)2)31-24-30-14-20(25(26,27)28)23(32-24)29-9-5-11-35-10-4-3-6-22(35)37/h14-15,17-19H,3-13H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 520.60 g/mol, XLogP of 4.36, 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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).