N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C20H21Cl2F2N5O3S — CID 134455594

About N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455594) has the molecular formula C20H21Cl2F2N5O3S and a molecular weight of 520.39 g/mol. Its IUPAC name is N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455594
• Molecular Formula: C20H21Cl2F2N5O3S
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.07
• IUPAC Name: N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C20H21Cl2F2N5O3S/c1-28(33(2,30)31)14-9-11(21)6-7-12(14)25-13-10-15(22)26-19-17(13)27-20(18(23)24)29(19)16-5-3-4-8-32-16/h6-7,9-10,16,18H,3-5,8H2,1-2H3,(H,25,26)
• InChIKey: MIVJDDJKUWBUFX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455594) is N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O.

What is the InChIKey of N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is MIVJDDJKUWBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N5O3S/c1-28(33(2,30)31)14-9-11(21)6-7-12(14)25-13-10-15(22)26-19-17(13)27-20(18(23)24)29(19)16-5-3-4-8-32-16/h6-7,9-10,16,18H,3-5,8H2,1-2H3,(H,25,26).

What are the key properties of N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 520.39 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).