N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C22H21F2N7O3S — CID 134512736

About N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134512736) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134512736
• Molecular Formula: C22H21F2N7O3S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ccccc1Nc1cc(Nc2cc3c(cn2)COC3)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
• InChI: InChI=1S/C22H21F2N7O3S/c1-31(35(2,32)33)16-6-4-3-5-14(16)26-15-8-18(28-21-19(15)29-22(30-21)20(23)24)27-17-7-12-10-34-11-13(12)9-25-17/h3-9,20H,10-11H2,1-2H3,(H3,25,26,27,28,29,30)
• InChIKey: OKVJJZDYXUJQHP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 125.13 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	501.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134512736) is N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1cc(Nc2cc3c(cn2)COC3)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.

What is the InChIKey of N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is OKVJJZDYXUJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-31(35(2,32)33)16-6-4-3-5-14(16)26-15-8-18(28-21-19(15)29-22(30-21)20(23)24)27-17-7-12-10-34-11-13(12)9-25-17/h3-9,20H,10-11H2,1-2H3,(H3,25,26,27,28,29,30).

What are the key properties of N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 501.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(difluoromethyl)-5-(1,3-dihydrofuro[3,4-c]pyridin-6-ylamino)-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134512736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).