6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane

C23H26F2N4O — CID 123353300

IUPAC6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4c(F)cc(C5=CCNCC5)cc4F)C3C2)nc1
InChIInChI=1S/C23H26F2N4O/c1-2-14-9-27-23(28-10-14)29-11-17-18(12-29)19(17)13-30-22-20(24)7-16(8-21(22)25)15-3-5-26-6-4-15/h3,7-10,17-19,26H,2,4-6,11-13H2,1H3
InChIKeyYVYNKXLIWTZBEK-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.46
Rot. Bonds6

About 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane

6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 123353300) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID123353300
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4c(F)cc(C5=CCNCC5)cc4F)C3C2)nc1
InChIInChI=1S/C23H26F2N4O/c1-2-14-9-27-23(28-10-14)29-11-17-18(12-29)19(17)13-30-22-20(24)7-16(8-21(22)25)15-3-5-26-6-4-15/h3,7-10,17-19,26H,2,4-6,11-13H2,1H3
InChIKeyYVYNKXLIWTZBEK-UHFFFAOYSA-N
XLogP3.46
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (CID 123353300) is 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2CC3C(COc4c(F)cc(C5=CCNCC5)cc4F)C3C2)nc1.
What is the InChIKey of 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is YVYNKXLIWTZBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-2-14-9-27-23(28-10-14)29-11-17-18(12-29)19(17)13-30-22-20(24)7-16(8-21(22)25)15-3-5-26-6-4-15/h3,7-10,17-19,26H,2,4-6,11-13H2,1H3.
What are the key properties of 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 412.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 123353300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).