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

C28H26F2N10O2 — CID 134456136

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456136) has the molecular formula C28H26F2N10O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456136
• Molecular Formula: C28H26F2N10O2
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.22
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyl-1,2,4-triazol-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-c1ncnn1C
• InChI: InChI=1S/C28H26F2N10O2/c1-39-26(32-15-33-39)17-8-6-9-18(24(17)41-2)35-19-13-21(36-20-10-5-7-16(14-31)34-20)37-27-23(19)38-28(25(29)30)40(27)22-11-3-4-12-42-22/h5-10,13,15,22,25H,3-4,11-12H2,1-2H3,(H2,34,35,36,37)
• InChIKey: HDIYWCPXEBXTLX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 140.62 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	572.58
LogP ≤ 5	5.63
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-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456136) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-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-c1ncnn1C.

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

The InChIKey is HDIYWCPXEBXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N10O2/c1-39-26(32-15-33-39)17-8-6-9-18(24(17)41-2)35-19-13-21(36-20-10-5-7-16(14-31)34-20)37-27-23(19)38-28(25(29)30)40(27)22-11-3-4-12-42-22/h5-10,13,15,22,25H,3-4,11-12H2,1-2H3,(H2,34,35,36,37).

What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyl-1,2,4-triazol-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-(2-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 572.58 g/mol, XLogP of 5.63, 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-(2-methyl-1,2,4-triazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).