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

C24H18F2N8OS — CID 134456408

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

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456408) has the molecular formula C24H18F2N8OS and a molecular weight of 504.53 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456408
• Molecular Formula: C24H18F2N8OS
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.13
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nc(C)cs1
• InChI: InChI=1S/C24H18F2N8OS/c1-12-11-36-24(28-12)14-6-4-7-15(20(14)35-2)30-16-9-18(31-17-8-3-5-13(10-27)29-17)32-22-19(16)33-23(34-22)21(25)26/h3-9,11,21H,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: ISJWCMZQZYZNGX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 124.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456408) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

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

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nc(C)cs1.

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

The InChIKey is ISJWCMZQZYZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N8OS/c1-12-11-36-24(28-12)14-6-4-7-15(20(14)35-2)30-16-9-18(31-17-8-3-5-13(10-27)29-17)32-22-19(16)33-23(34-22)21(25)26/h3-9,11,21H,1-2H3,(H3,29,30,31,32,33,34).

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

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 504.53 g/mol, XLogP of 6.09, 7 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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).