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

C20H17F3N6O — CID 86282198

IUPAC2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCNC(c1nc2ncc(C#N)cc2[nH]1)(c1c(OC)cc(C)c2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-10-6-14(30-3)15(12-4-5-26-16(10)12)19(25-2,20(21,22)23)18-28-13-7-11(8-24)9-27-17(13)29-18/h4-7,9,25-26H,1-3H3,(H,27,28,29)
InChIKeyQKNPPIQDEBBNJM-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.65
Rot. Bonds4

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

2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 86282198) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID86282198
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCNC(c1nc2ncc(C#N)cc2[nH]1)(c1c(OC)cc(C)c2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-10-6-14(30-3)15(12-4-5-26-16(10)12)19(25-2,20(21,22)23)18-28-13-7-11(8-24)9-27-17(13)29-18/h4-7,9,25-26H,1-3H3,(H,27,28,29)
InChIKeyQKNPPIQDEBBNJM-UHFFFAOYSA-N
XLogP3.65
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 86282198) is 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is CNC(c1nc2ncc(C#N)cc2[nH]1)(c1c(OC)cc(C)c2[nH]ccc12)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is QKNPPIQDEBBNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-10-6-14(30-3)15(12-4-5-26-16(10)12)19(25-2,20(21,22)23)18-28-13-7-11(8-24)9-27-17(13)29-18/h4-7,9,25-26H,1-3H3,(H,27,28,29).
What are the key properties of 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 414.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)-1-(methylamino)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 86282198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).