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

C21H21ClF2N8O2S — CID 134456484

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

N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134456484) has the molecular formula C21H21ClF2N8O2S and a molecular weight of 522.97 g/mol. Its IUPAC name is N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134456484
• Molecular Formula: C21H21ClF2N8O2S
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1ncc(Nc2cc(Nc3ccc(Cl)cc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C
• InChI: InChI=1S/C21H21ClF2N8O2S/c1-10-11(2)26-17(9-25-10)28-16-8-14(18-20(29-16)31-21(30-18)19(23)24)27-13-6-5-12(22)7-15(13)32(3)35(4,33)34/h5-9,19H,1-4H3,(H3,26,27,28,29,30,31)
• InChIKey: PVKWNEGUIQGONO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.79 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	522.97
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134456484) is N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1ncc(Nc2cc(Nc3ccc(Cl)cc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C.

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

The InChIKey is PVKWNEGUIQGONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N8O2S/c1-10-11(2)26-17(9-25-10)28-16-8-14(18-20(29-16)31-21(30-18)19(23)24)27-13-6-5-12(22)7-15(13)32(3)35(4,33)34/h5-9,19H,1-4H3,(H3,26,27,28,29,30,31).

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

N-[5-chloro-2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 522.97 g/mol, XLogP of 4.84, 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-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).