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

C25H31FN6O3 — CID 135273669

IUPAC2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O3/c1-15-7-16-11-27-32(22(16)9-20(15)19-3-4-30(5-6-33)13-21(19)26)24-10-23(28-25(29-24)34-2)31-12-18-8-17(31)14-35-18/h7,9-11,17-19,21,33H,3-6,8,12-14H2,1-2H3
InChIKeyUMPXEIQCTCJBCK-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.23
Rot. Bonds6

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

2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol (PubChem CID 135273669) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol
PubChem CID135273669
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1
InChIInChI=1S/C25H31FN6O3/c1-15-7-16-11-27-32(22(16)9-20(15)19-3-4-30(5-6-33)13-21(19)26)24-10-23(28-25(29-24)34-2)31-12-18-8-17(31)14-35-18/h7,9-11,17-19,21,33H,3-6,8,12-14H2,1-2H3
InChIKeyUMPXEIQCTCJBCK-UHFFFAOYSA-N
XLogP2.23
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-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-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol (CID 135273669) is 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol is COc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(CCO)CC4F)cc32)n1.
What is the InChIKey of 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol?
The InChIKey is UMPXEIQCTCJBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-15-7-16-11-27-32(22(16)9-20(15)19-3-4-30(5-6-33)13-21(19)26)24-10-23(28-25(29-24)34-2)31-12-18-8-17(31)14-35-18/h7,9-11,17-19,21,33H,3-6,8,12-14H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol?
2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol has a molecular weight of 482.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 135273669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).