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

C24H25F2N9O3S — CID 134456314

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

N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134456314) has the molecular formula C24H25F2N9O3S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134456314
• Molecular Formula: C24H25F2N9O3S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: COCCNc1ccc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
• InChI: InChI=1S/C24H25F2N9O3S/c1-35(39(3,36)37)18-7-5-4-6-15(18)29-16-12-20(32-23-21(16)33-24(34-23)22(25)26)31-19-9-8-14(17(13-27)30-19)28-10-11-38-2/h4-9,12,22,28H,10-11H2,1-3H3,(H3,29,30,31,32,33,34)
• InChIKey: OMLBLEHKENUGFJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 160.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134456314) is N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is COCCNc1ccc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N.

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

The InChIKey is OMLBLEHKENUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O3S/c1-35(39(3,36)37)18-7-5-4-6-15(18)29-16-12-20(32-23-21(16)33-24(34-23)22(25)26)31-19-9-8-14(17(13-27)30-19)28-10-11-38-2/h4-9,12,22,28H,10-11H2,1-3H3,(H3,29,30,31,32,33,34).

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

N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 557.59 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[[6-cyano-5-(2-methoxyethylamino)-2-pyridinyl]amino]-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).