3-Chloro-N-{(1S)-2-[(N,N-dimethylglycyl)amino]-1-[(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-A]pyridin-2-yl}phenyl)methyl]ethyl}-4-[(1-methylethyl)oxy]benzamide

C₃₂H₃₈ClN₅O₄CAS 1088965-37-0592.14 g/mol

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Alcohol Amide Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₃₂H₃₈ClN₅O₄
Molar mass: 592.14 g/mol
Exact mass: 591.2612 Da
logP: 4.51Crippen estimate
Polar surface area: 108.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 12
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

1088965-37-0

SMILES

C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)C[C@@H](CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)OC(C)C)Cl)O

InChIKey

WHMXDBPHBVLYRC-OFVILXPXSA-N

InChI

InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1

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Work with 3-Chloro-N-{(1S)-2-[(N,N-dimethylglycyl)amino]-1-[(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-A]pyridin-2-yl}phenyl)methyl]ethyl}-4-[(1-methylethyl)oxy]benzamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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