[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate

C25H27F3N6O4 — CID 155347048

IUPAC[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1nc(N2CC3CC(OC(=O)C(F)(F)F)(C2)O3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1
InChIInChI=1S/C25H27F3N6O4/c1-14-7-16-11-30-34(19(16)8-18(14)15-3-5-29-6-4-15)21-9-20(31-23(32-21)36-2)33-12-17-10-24(13-33,37-17)38-22(35)25(26,27)28/h7-9,11,15,17,29H,3-6,10,12-13H2,1-2H3
InChIKeyZIZLGHKLHFOCHH-UHFFFAOYSA-N
MW532.52 g/mol
LogP3.01
Rot. Bonds5

About [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate

[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 155347048) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate
PubChem CID155347048
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1nc(N2CC3CC(OC(=O)C(F)(F)F)(C2)O3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1
InChIInChI=1S/C25H27F3N6O4/c1-14-7-16-11-30-34(19(16)8-18(14)15-3-5-29-6-4-15)21-9-20(31-23(32-21)36-2)33-12-17-10-24(13-33,37-17)38-22(35)25(26,27)28/h7-9,11,15,17,29H,3-6,10,12-13H2,1-2H3
InChIKeyZIZLGHKLHFOCHH-UHFFFAOYSA-N
XLogP3.01
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate (CID 155347048) is [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate is COc1nc(N2CC3CC(OC(=O)C(F)(F)F)(C2)O3)cc(-n2ncc3cc(C)c(C4CCNCC4)cc32)n1.
What is the InChIKey of [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZIZLGHKLHFOCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-14-7-16-11-30-34(19(16)8-18(14)15-3-5-29-6-4-15)21-9-20(31-23(32-21)36-2)33-12-17-10-24(13-33,37-17)38-22(35)25(26,27)28/h7-9,11,15,17,29H,3-6,10,12-13H2,1-2H3.
What are the key properties of [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate?
[3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-6-oxa-3-azabicyclo[3.1.1]heptan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155347048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).