1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol

C25H31FN6O2 — CID 135276355

IUPAC1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O2/c1-15-7-17-10-27-32(25-9-24(28-16(2)29-25)31-11-19(33)12-31)23(17)8-21(15)20-3-5-30(13-22(20)26)18-4-6-34-14-18/h7-10,18-20,22,33H,3-6,11-14H2,1-2H3
InChIKeyLCXXQHDAGNFOIZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.53
Rot. Bonds4

About 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol

1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol (PubChem CID 135276355) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
PubChem CID135276355
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O2/c1-15-7-17-10-27-32(25-9-24(28-16(2)29-25)31-11-19(33)12-31)23(17)8-21(15)20-3-5-30(13-22(20)26)18-4-6-34-14-18/h7-10,18-20,22,33H,3-6,11-14H2,1-2H3
InChIKeyLCXXQHDAGNFOIZ-UHFFFAOYSA-N
XLogP2.53
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol (CID 135276355) is 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol is Cc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.
What is the InChIKey of 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol?
The InChIKey is LCXXQHDAGNFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-15-7-17-10-27-32(25-9-24(28-16(2)29-25)31-11-19(33)12-31)23(17)8-21(15)20-3-5-30(13-22(20)26)18-4-6-34-14-18/h7-10,18-20,22,33H,3-6,11-14H2,1-2H3.
What are the key properties of 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol?
1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol has a molecular weight of 466.56 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 135276355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).