1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine

C22H23F3N4 — CID 51356833

IUPAC1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine
SMILESCn1c(CN2[C@@H]3CC[C@H]2CC(c2ccc(C(F)(F)F)cc2)C3)nc2ncccc21
InChIInChI=1S/C22H23F3N4/c1-28-19-3-2-10-26-21(19)27-20(28)13-29-17-8-9-18(29)12-15(11-17)14-4-6-16(7-5-14)22(23,24)25/h2-7,10,15,17-18H,8-9,11-13H2,1H3/t15?,17-,18+
InChIKeyIZHSVHBZIDFPRT-ZNXRZULTSA-N
MW400.45 g/mol
LogP4.90
Rot. Bonds3

About 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine

1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 51356833) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID51356833
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine
SMILESCn1c(CN2[C@@H]3CC[C@H]2CC(c2ccc(C(F)(F)F)cc2)C3)nc2ncccc21
InChIInChI=1S/C22H23F3N4/c1-28-19-3-2-10-26-21(19)27-20(28)13-29-17-8-9-18(29)12-15(11-17)14-4-6-16(7-5-14)22(23,24)25/h2-7,10,15,17-18H,8-9,11-13H2,1H3/t15?,17-,18+
InChIKeyIZHSVHBZIDFPRT-ZNXRZULTSA-N
XLogP4.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine (CID 51356833) is 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine is Cn1c(CN2[C@@H]3CC[C@H]2CC(c2ccc(C(F)(F)F)cc2)C3)nc2ncccc21.
What is the InChIKey of 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is IZHSVHBZIDFPRT-ZNXRZULTSA-N. The full InChI is InChI=1S/C22H23F3N4/c1-28-19-3-2-10-26-21(19)27-20(28)13-29-17-8-9-18(29)12-15(11-17)14-4-6-16(7-5-14)22(23,24)25/h2-7,10,15,17-18H,8-9,11-13H2,1H3/t15?,17-,18+.
What are the key properties of 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine?
1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 400.45 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(1S,5R)-3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 51356833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).