N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C21H17ClF2N8O2S — CID 134455596

About N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455596) has the molecular formula C21H17ClF2N8O2S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455596
• Molecular Formula: C21H17ClF2N8O2S
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.09
• IUPAC Name: N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cc(Cl)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
• InChI: InChI=1S/C21H17ClF2N8O2S/c1-32(35(2,33)34)15-8-11(22)6-7-13(15)27-14-9-17(28-16-5-3-4-12(10-25)26-16)29-20-18(14)30-21(31-20)19(23)24/h3-9,19H,1-2H3,(H3,26,27,28,29,30,31)
• InChIKey: XJWKDFJBMSPFMO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 139.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455596) is N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1cc(Cl)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.

What is the InChIKey of N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is XJWKDFJBMSPFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N8O2S/c1-32(35(2,33)34)15-8-11(22)6-7-13(15)27-14-9-17(28-16-5-3-4-12(10-25)26-16)29-20-18(14)30-21(31-20)19(23)24/h3-9,19H,1-2H3,(H3,26,27,28,29,30,31).

What are the key properties of N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 518.94 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).