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

C25H23F2N7O4S — CID 134455335

IUPAC6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C25H23F2N7O4S/c1-39(35,36)19-5-3-2-4-15(19)29-16-12-21(32-24-22(16)33-25(34-24)23(26)27)31-20-7-6-18(17(13-28)30-20)38-14-8-10-37-11-9-14/h2-7,12,14,23H,8-11H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyHCBDHNWXIJFXHG-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.61
Rot. Bonds8

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

6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile (PubChem CID 134455335) has the molecular formula C25H23F2N7O4S and a molecular weight of 555.57 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
PubChem CID134455335
Molecular FormulaC25H23F2N7O4S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC Name6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C25H23F2N7O4S/c1-39(35,36)19-5-3-2-4-15(19)29-16-12-21(32-24-22(16)33-25(34-24)23(26)27)31-20-7-6-18(17(13-28)30-20)38-14-8-10-37-11-9-14/h2-7,12,14,23H,8-11H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyHCBDHNWXIJFXHG-UHFFFAOYSA-N
XLogP4.61
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(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-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
CID 134455502
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 273
CID 118610737

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-(oxan-4-yloxy)pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile (CID 134455335) is 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile is CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
The InChIKey is HCBDHNWXIJFXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O4S/c1-39(35,36)19-5-3-2-4-15(19)29-16-12-21(32-24-22(16)33-25(34-24)23(26)27)31-20-7-6-18(17(13-28)30-20)38-14-8-10-37-11-9-14/h2-7,12,14,23H,8-11H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile has a molecular weight of 555.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(oxan-4-yloxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134455335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).