Adagrasib

C₃₂H₃₅ClFN₇O₂CAS 2326521-71-3604.13 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Ether Nitrile Tertiary amine Vinyl halide

Properties

Molecular formula: C₃₂H₃₅ClFN₇O₂
Molar mass: 604.13 g/mol
Exact mass: 603.2525 Da
logP: 4.73Crippen estimate
Polar surface area: 88.8 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2326521-71-3

SMILES

CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F

InChIKey

PEMUGDMSUDYLHU-ZEQRLZLVSA-N

InChI

InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1

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Names and synonyms

1 names

Mrtx-849

Work with Adagrasib

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

Elsewhere

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