2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C24H25F3N6O — CID 58938126

IUPAC2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32)
InChIKeyJHCBDSNCDGCEHG-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.10
Rot. Bonds6

About 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 58938126) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID58938126
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32)
InChIKeyJHCBDSNCDGCEHG-UHFFFAOYSA-N
XLogP4.10
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 58938126) is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is JHCBDSNCDGCEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 470.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 58938126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).