6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

C22H19F2N7O3S — CID 134455502

IUPAC6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
SMILESCCOc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
InChIInChI=1S/C22H19F2N7O3S/c1-3-34-15-8-9-17(27-14(15)11-25)28-18-10-13(19-21(29-18)31-22(30-19)20(23)24)26-12-6-4-5-7-16(12)35(2,32)33/h4-10,20H,3H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyVXYHGZPFNXQZQF-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.45
Rot. Bonds8

About 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (PubChem CID 134455502) has the molecular formula C22H19F2N7O3S and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
PubChem CID134455502
Molecular FormulaC22H19F2N7O3S
Molecular Weight499.50 g/mol
Exact Mass499.12
IUPAC Name6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
SMILESCCOc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
InChIInChI=1S/C22H19F2N7O3S/c1-3-34-15-8-9-17(27-14(15)11-25)28-18-10-13(19-21(29-18)31-22(30-19)20(23)24)26-12-6-4-5-7-16(12)35(2,32)33/h4-10,20H,3H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyVXYHGZPFNXQZQF-UHFFFAOYSA-N
XLogP4.45
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

US10059713, Example 282
CID 118610671
6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
CID 134455334
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 134455335
6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 134455336
6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
CID 134455338
6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 134455545
6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
CID 134455548
3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455549
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
CID 134456211
US10059713, Example 293
CID 118610532
US10059713, Example 272
CID 118610707
US10059713, Example 274
CID 118615634

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile (CID 134455502) is 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is CCOc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?
The InChIKey is VXYHGZPFNXQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O3S/c1-3-34-15-8-9-17(27-14(15)11-25)28-18-10-13(19-21(29-18)31-22(30-19)20(23)24)26-12-6-4-5-7-16(12)35(2,32)33/h4-10,20H,3H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile has a molecular weight of 499.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile is sourced from PubChem (CID 134455502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).