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

C21H24ClF2N5O3S — CID 134456494

IUPACN-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C21H24ClF2N5O3S/c1-3-33(30,31)28(2)15-9-5-4-8-13(15)25-14-12-16(22)26-20-18(14)27-21(19(23)24)29(20)17-10-6-7-11-32-17/h4-5,8-9,12,17,19H,3,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyKNKUWSVSWMEZIL-UHFFFAOYSA-N
MW499.97 g/mol
LogP5.25
Rot. Bonds7

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

N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide (PubChem CID 134456494) has the molecular formula C21H24ClF2N5O3S and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
PubChem CID134456494
Molecular FormulaC21H24ClF2N5O3S
Molecular Weight499.97 g/mol
Exact Mass499.13
IUPAC NameN-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C21H24ClF2N5O3S/c1-3-33(30,31)28(2)15-9-5-4-8-13(15)25-14-12-16(22)26-20-18(14)27-21(19(23)24)29(20)17-10-6-7-11-32-17/h4-5,8-9,12,17,19H,3,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyKNKUWSVSWMEZIL-UHFFFAOYSA-N
XLogP5.25
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide (CID 134456494) is N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The InChIKey is KNKUWSVSWMEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N5O3S/c1-3-33(30,31)28(2)15-9-5-4-8-13(15)25-14-12-16(22)26-20-18(14)27-21(19(23)24)29(20)17-10-6-7-11-32-17/h4-5,8-9,12,17,19H,3,6-7,10-11H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide has a molecular weight of 499.97 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 134456494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).