5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C27H33FN6O2 — CID 152990529

IUPAC5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C27H33FN6O2/c1-16-7-18-11-29-34(27-10-26(30-17(2)31-27)33-12-21-8-20(33)15-36-21)25(18)9-23(16)22-3-5-32(13-24(22)28)19-4-6-35-14-19/h7,9-11,19-22,24H,3-6,8,12-15H2,1-2H3
InChIKeyUWEJRBZRARJBLF-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.33
Rot. Bonds4

About 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 152990529) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID152990529
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C27H33FN6O2/c1-16-7-18-11-29-34(27-10-26(30-17(2)31-27)33-12-21-8-20(33)15-36-21)25(18)9-23(16)22-3-5-32(13-24(22)28)19-4-6-35-14-19/h7,9-11,19-22,24H,3-6,8,12-15H2,1-2H3
InChIKeyUWEJRBZRARJBLF-UHFFFAOYSA-N
XLogP3.33
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 152990529) is 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.
What is the InChIKey of 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UWEJRBZRARJBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-16-7-18-11-29-34(27-10-26(30-17(2)31-27)33-12-21-8-20(33)15-36-21)25(18)9-23(16)22-3-5-32(13-24(22)28)19-4-6-35-14-19/h7,9-11,19-22,24H,3-6,8,12-15H2,1-2H3.
What are the key properties of 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 492.60 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 152990529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).