2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid

C21H21F3N4O3 — CID 71612553

IUPAC2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)11-28-13(2)25-18-15(20(29)30)10-17(26-19(18)28)27-6-8-31-9-7-27/h3-5,10H,6-9,11H2,1-2H3,(H,29,30)
InChIKeyDQFJQMDNPRZOAO-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.65
Rot. Bonds4

About 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid

2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 71612553) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID71612553
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)11-28-13(2)25-18-15(20(29)30)10-17(26-19(18)28)27-6-8-31-9-7-27/h3-5,10H,6-9,11H2,1-2H3,(H,29,30)
InChIKeyDQFJQMDNPRZOAO-UHFFFAOYSA-N
XLogP3.65
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid (CID 71612553) is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F.
What is the InChIKey of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is DQFJQMDNPRZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)11-28-13(2)25-18-15(20(29)30)10-17(26-19(18)28)27-6-8-31-9-7-27/h3-5,10H,6-9,11H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid?
2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylimidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 71612553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).