N-(3,4-dimethyl-1,2-oxazol-5-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 22574769

IUPACN-(3,4-dimethyl-1,2-oxazol-5-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)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-29(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)39-30-20(4)21(5)38-43-30/h7-14,35,39H,6,15-17H2,1-5H3
InChIKeyJVXJPRAFQMAJAJ-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.38
Rot. Bonds10

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

N-(3,4-dimethyl-1,2-oxazol-5-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 22574769) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-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-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID22574769
Molecular FormulaC31H33F3N6O3S
Molecular Weight626.71 g/mol
Exact Mass626.23
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-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)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-29(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)39-30-20(4)21(5)38-43-30/h7-14,35,39H,6,15-17H2,1-5H3
InChIKeyJVXJPRAFQMAJAJ-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-(3,4-dimethyl-1,2-oxazol-5-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-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide (CID 22574769) is N-(3,4-dimethyl-1,2-oxazol-5-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-(3,4-dimethyl-1,2-oxazol-5-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-(3,4-dimethyl-1,2-oxazol-5-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)Nc2onc(C)c2C)c(CNCC(F)(F)F)c1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-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 JVXJPRAFQMAJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-6-27-37-28-18(2)13-19(3)36-29(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)39-30-20(4)21(5)38-43-30/h7-14,35,39H,6,15-17H2,1-5H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-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-(3,4-dimethyl-1,2-oxazol-5-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 22574769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).