2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol

C25H31FN6O2 — CID 135273878

IUPAC2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O2/c1-15-7-17-11-27-32(23(17)9-21(15)20-3-4-30(5-6-33)13-22(20)26)25-10-24(28-16(2)29-25)31-12-19-8-18(31)14-34-19/h7,9-11,18-20,22,33H,3-6,8,12-14H2,1-2H3
InChIKeyWNNDLYXSKXYXDK-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.53
Rot. Bonds5

About 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol

2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol (PubChem CID 135273878) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol
PubChem CID135273878
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O2/c1-15-7-17-11-27-32(23(17)9-21(15)20-3-4-30(5-6-33)13-22(20)26)25-10-24(28-16(2)29-25)31-12-19-8-18(31)14-34-19/h7,9-11,18-20,22,33H,3-6,8,12-14H2,1-2H3
InChIKeyWNNDLYXSKXYXDK-UHFFFAOYSA-N
XLogP2.53
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
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

Analyze 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol (CID 135273878) is 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol is Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1.
What is the InChIKey of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol?
The InChIKey is WNNDLYXSKXYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-15-7-17-11-27-32(23(17)9-21(15)20-3-4-30(5-6-33)13-22(20)26)25-10-24(28-16(2)29-25)31-12-19-8-18(31)14-34-19/h7,9-11,18-20,22,33H,3-6,8,12-14H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol?
2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol has a molecular weight of 466.56 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 135273878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).