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

C31H33F3N6OS — CID 153122781

IUPACN-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6OS/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)42-39-30-20(4)21(5)38-41-30/h7-14,35,39H,6,15-17H2,1-5H3
InChIKeyVVEUHIFCAKKOLF-UHFFFAOYSA-N
MW594.71 g/mol
LogP7.70
Rot. Bonds10

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

N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine (PubChem CID 153122781) has the molecular formula C31H33F3N6OS and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine
PubChem CID153122781
Molecular FormulaC31H33F3N6OS
Molecular Weight594.71 g/mol
Exact Mass594.24
IUPAC NameN-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)c(CNCC(F)(F)F)c1
InChIInChI=1S/C31H33F3N6OS/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)42-39-30-20(4)21(5)38-41-30/h7-14,35,39H,6,15-17H2,1-5H3
InChIKeyVVEUHIFCAKKOLF-UHFFFAOYSA-N
XLogP7.70
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?
The IUPAC name of N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine (CID 153122781) is N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine.
What is the SMILES notation for N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?
The canonical SMILES for N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2SNc2onc(C)c2C)c(CNCC(F)(F)F)c1.
What is the InChIKey of N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?
The InChIKey is VVEUHIFCAKKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6OS/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)42-39-30-20(4)21(5)38-41-30/h7-14,35,39H,6,15-17H2,1-5H3.
What are the key properties of N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine has a molecular weight of 594.71 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine is sourced from PubChem (CID 153122781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).