2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

C20H16F3N5O — CID 86282340

IUPAC2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c1-3-12-6-10(2)16-13(4-5-25-16)15(12)19(29,20(21,22)23)18-27-14-7-11(8-24)9-26-17(14)28-18/h4-7,9,25,29H,3H2,1-2H3,(H,26,27,28)
InChIKeySJQYIQVCNZHYNJ-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 86282340) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID86282340
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c1-3-12-6-10(2)16-13(4-5-25-16)15(12)19(29,20(21,22)23)18-27-14-7-11(8-24)9-26-17(14)28-18/h4-7,9,25,29H,3H2,1-2H3,(H,26,27,28)
InChIKeySJQYIQVCNZHYNJ-UHFFFAOYSA-N
XLogP3.98
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

{4-[2,6-Bis-((R)-3-methyl-morpholin-4-yl)-9H-purin-8-yl]-1H-indol-6-yl}-methanol
CID 71522969
(+/-)-2-(1-Amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282195
(+/-)-2-(Hydroxy(5-methoxy-7-methyl-1H-indol-4-yl)methyl)-1H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282196
(+/-)-2-(1-Hydroxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282197
(+/-)-2-(2,2,2-Trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282198
2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282341
(+/-)-2-((5-Cyclopropyl-7-methyl-1H-indol-4-yl)(hydroxy)methyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282342
(+/-)-2-(1-(5-Cyclopropyl-7-methyl-1H-indol-4-yl)-1-hydroxyethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282343
(+/-)-2-(1-Amino-1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282344
(+/-)-2-(1-Methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 90436540
US10738057, Example 14
CID 138654800
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-methylimidazol-2-yl)ethanol
CID 17390824

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 86282340) is 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is CCc1cc(C)c2[nH]ccc2c1C(O)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is SJQYIQVCNZHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-3-12-6-10(2)16-13(4-5-25-16)15(12)19(29,20(21,22)23)18-27-14-7-11(8-24)9-26-17(14)28-18/h4-7,9,25,29H,3H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 86282340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).