2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine

C22H20F6N4O — CID 25050837

IUPAC2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C2)nc2cccnc21
InChIInChI=1S/C22H20F6N4O/c1-31-19(30-18-3-2-4-29-20(18)31)10-32-8-15-16(9-32)17(15)11-33-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h2-7,15-17H,8-11H2,1H3/t15-,16+,17?
InChIKeyCAIGJIMVODXDRE-SJPCQFCGSA-N
MW470.42 g/mol
LogP4.76
Rot. Bonds5

About 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine

2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (PubChem CID 25050837) has the molecular formula C22H20F6N4O and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
PubChem CID25050837
Molecular FormulaC22H20F6N4O
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC Name2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2C[C@@H]3C(COc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C2)nc2cccnc21
InChIInChI=1S/C22H20F6N4O/c1-31-19(30-18-3-2-4-29-20(18)31)10-32-8-15-16(9-32)17(15)11-33-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h2-7,15-17H,8-11H2,1H3/t15-,16+,17?
InChIKeyCAIGJIMVODXDRE-SJPCQFCGSA-N
XLogP4.76
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine (CID 25050837) is 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is Cn1c(CN2C[C@@H]3C(COc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C2)nc2cccnc21.
What is the InChIKey of 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
The InChIKey is CAIGJIMVODXDRE-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H20F6N4O/c1-31-19(30-18-3-2-4-29-20(18)31)10-32-8-15-16(9-32)17(15)11-33-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h2-7,15-17H,8-11H2,1H3/t15-,16+,17?.
What are the key properties of 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine?
2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine has a molecular weight of 470.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 25050837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).