3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C22H20FN7O3S — CID 134455549

IUPAC3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)nc1C#N
InChIInChI=1S/C22H20FN7O3S/c1-4-33-17-7-8-19(28-16(17)11-24)29-20-10-15(21-22(30-20)26-12(2)25-21)27-14-6-5-13(23)9-18(14)34(3,31)32/h5-10H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKCLAVVQVMFCWLA-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.96
Rot. Bonds7

About 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455549) has the molecular formula C22H20FN7O3S and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
PubChem CID134455549
Molecular FormulaC22H20FN7O3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Name3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)nc1C#N
InChIInChI=1S/C22H20FN7O3S/c1-4-33-17-7-8-19(28-16(17)11-24)29-20-10-15(21-22(30-20)26-12(2)25-21)27-14-6-5-13(23)9-18(14)34(3,31)32/h5-10H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKCLAVVQVMFCWLA-UHFFFAOYSA-N
XLogP3.96
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455549) is 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)nc1C#N.
What is the InChIKey of 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The InChIKey is KCLAVVQVMFCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3S/c1-4-33-17-7-8-19(28-16(17)11-24)29-20-10-15(21-22(30-20)26-12(2)25-21)27-14-6-5-13(23)9-18(14)34(3,31)32/h5-10H,4H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 481.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).