N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide

C31H33F3N6O3S — CID 69181852

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-30(28)40(27)16-22-11-12-24(23(14-22)15-35-17-31(32,33)34)25-9-7-8-10-26(25)44(41,42)39-29-20(4)21(5)43-38-29/h7-14,35H,6,15-17H2,1-5H3,(H,38,39)
InChIKeyVLJRZCUMXVTJLM-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.38
Rot. Bonds10

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 69181852) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID69181852
Molecular FormulaC31H33F3N6O3S
Molecular Weight626.71 g/mol
Exact Mass626.23
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-30(28)40(27)16-22-11-12-24(23(14-22)15-35-17-31(32,33)34)25-9-7-8-10-26(25)44(41,42)39-29-20(4)21(5)43-38-29/h7-14,35H,6,15-17H2,1-5H3,(H,38,39)
InChIKeyVLJRZCUMXVTJLM-UHFFFAOYSA-N
XLogP6.38
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide (CID 69181852) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CNCC(F)(F)F)c1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is VLJRZCUMXVTJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-30(28)40(27)16-22-11-12-24(23(14-22)15-35-17-31(32,33)34)25-9-7-8-10-26(25)44(41,42)39-29-20(4)21(5)43-38-29/h7-14,35H,6,15-17H2,1-5H3,(H,38,39).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 626.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69181852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).