6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C28H25F2N9O3 — CID 134456828

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456828) has the molecular formula C28H25F2N9O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456828
• Molecular Formula: C28H25F2N9O3
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.20
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1noc(C)n1
• InChI: InChI=1S/C28H25F2N9O3/c1-15-32-26(38-42-15)17-8-6-9-18(24(17)40-2)34-19-13-21(35-20-10-5-7-16(14-31)33-20)36-27-23(19)37-28(25(29)30)39(27)22-11-3-4-12-41-22/h5-10,13,22,25H,3-4,11-12H2,1-2H3,(H2,33,34,35,36)
• InChIKey: FIIIAOGVYGDAQJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456828) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1noc(C)n1.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is FIIIAOGVYGDAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N9O3/c1-15-32-26(38-42-15)17-8-6-9-18(24(17)40-2)34-19-13-21(35-20-10-5-7-16(14-31)33-20)36-27-23(19)37-28(25(29)30)39(27)22-11-3-4-12-41-22/h5-10,13,22,25H,3-4,11-12H2,1-2H3,(H2,33,34,35,36).

What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 573.56 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).